5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine

C137H162N32O5S — CID 158693367

IUPAC5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine
SMILESC=CC1NN=C(C(=C)C)C1c1cnc(-c2cn[nH]c2C)cc1CCCC.C=CC1NN=CC1C1=CNC(c2cnc(SC)nc2)C=C1CCCC.C=NC(Cc1ccc(OC)cc1)N/C=C/c1nc2ccc3[nH]ncc3c2c(C)c1CCC.CCCc1c(-c2cn[nH]c2C)nc2c(c1C)C1C=NNC1C=C2C1CC1.COC1=CC(Cc2ncc(C(Nc3ccc4[nH]ncc4c3)C3=CCCCC3)cn2)CC(OC)=C1OC.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(NC(=O)NC4CC4)c3c2c2c1CCCC2
InChIInChI=1S/C28H33N5O3.C26H29N5O.C22H23N7O.C21H25N5.C21H27N5.C19H25N5S/c1-34-24-11-18(12-25(35-2)28(24)36-3)13-26-29-15-21(16-30-26)27(19-7-5-4-6-8-19)32-22-9-10-23-20(14-22)17-31-33-23;1-5-6-20-17(2)26-21-16-29-31-23(21)11-12-24(26)30-22(20)13-14-28-25(27-3)15-18-7-9-19(32-4)10-8-18;1-11-15(10-23-27-11)20-14-5-3-2-4-13(14)18-16(25-20)8-9-17-19(18)21(29-28-17)26-22(30)24-12-6-7-12;1-4-5-14-11(2)19-17-10-23-26-18(17)8-15(13-6-7-13)21(19)24-20(14)16-9-22-25-12(16)3;1-6-8-9-15-10-19(16-12-23-24-14(16)5)22-11-17(15)20-18(7-2)25-26-21(20)13(3)4;1-4-6-7-13-8-18(14-9-21-19(25-3)22-10-14)20-11-15(13)16-12-23-24-17(16)5-2/h7,9-11,14-18,27,32H,4-6,8,12-13H2,1-3H3,(H,31,33);7-14,16,25,28H,3,5-6,15H2,1-2,4H3,(H,29,31);8-10,12H,2-7H2,1H3,(H,23,27)(H3,24,26,28,29,30);8-10,13,17-18,26H,4-7H2,1-3H3,(H,22,25);7,10-12,18,20,25H,2-3,6,8-9H2,1,4-5H3,(H,23,24);5,8-12,16-18,20,24H,2,4,6-7H2,1,3H3/b;14-13+;;;;
InChIKeyIGQBRTVWBPRBNG-SMHVRUCUSA-N
MW2369.09 g/mol
LogP26.57
Rot. Bonds39

About 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine

5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine (PubChem CID 158693367) has the molecular formula C137H162N32O5S and a molecular weight of 2369.09 g/mol. Its IUPAC name is 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine.

Molecular Properties

Compound Name5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine
PubChem CID158693367
Molecular FormulaC137H162N32O5S
Molecular Weight2369.09 g/mol
Exact Mass2367.31
IUPAC Name5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine
SMILESC=CC1NN=C(C(=C)C)C1c1cnc(-c2cn[nH]c2C)cc1CCCC.C=CC1NN=CC1C1=CNC(c2cnc(SC)nc2)C=C1CCCC.C=NC(Cc1ccc(OC)cc1)N/C=C/c1nc2ccc3[nH]ncc3c2c(C)c1CCC.CCCc1c(-c2cn[nH]c2C)nc2c(c1C)C1C=NNC1C=C2C1CC1.COC1=CC(Cc2ncc(C(Nc3ccc4[nH]ncc4c3)C3=CCCCC3)cn2)CC(OC)=C1OC.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(NC(=O)NC4CC4)c3c2c2c1CCCC2
InChIInChI=1S/C28H33N5O3.C26H29N5O.C22H23N7O.C21H25N5.C21H27N5.C19H25N5S/c1-34-24-11-18(12-25(35-2)28(24)36-3)13-26-29-15-21(16-30-26)27(19-7-5-4-6-8-19)32-22-9-10-23-20(14-22)17-31-33-23;1-5-6-20-17(2)26-21-16-29-31-23(21)11-12-24(26)30-22(20)13-14-28-25(27-3)15-18-7-9-19(32-4)10-8-18;1-11-15(10-23-27-11)20-14-5-3-2-4-13(14)18-16(25-20)8-9-17-19(18)21(29-28-17)26-22(30)24-12-6-7-12;1-4-5-14-11(2)19-17-10-23-26-18(17)8-15(13-6-7-13)21(19)24-20(14)16-9-22-25-12(16)3;1-6-8-9-15-10-19(16-12-23-24-14(16)5)22-11-17(15)20-18(7-2)25-26-21(20)13(3)4;1-4-6-7-13-8-18(14-9-21-19(25-3)22-10-14)20-11-15(13)16-12-23-24-17(16)5-2/h7,9-11,14-18,27,32H,4-6,8,12-13H2,1-3H3,(H,31,33);7-14,16,25,28H,3,5-6,15H2,1-2,4H3,(H,29,31);8-10,12H,2-7H2,1H3,(H,23,27)(H3,24,26,28,29,30);8-10,13,17-18,26H,4-7H2,1-3H3,(H,22,25);7,10-12,18,20,25H,2-3,6,8-9H2,1,4-5H3,(H,23,24);5,8-12,16-18,20,24H,2,4,6-7H2,1,3H3/b;14-13+;;;;
InChIKeyIGQBRTVWBPRBNG-SMHVRUCUSA-N
XLogP26.57
TPSA474.87 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002369.09
LogP ≤ 526.57
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

1-(6-cyclopropyl-3-pyridinyl)-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-(6-methyl-3-pyridinyl)-4H-pyrido[2,3-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrido[2,3-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]-4H-pyrido[2,3-d]pyrimidin-2-one
CID 164951453
6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;methane
CID 158872276
6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 159330184
6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 160247614
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea;1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea;1-cyclohexyl-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea;1-[(1R)-1-phenylethyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea;1-(1-phenylethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-pyridin-3-ylurea;1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-quinolin-6-ylurea
CID 161865080
6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 162138935

Frequently Asked Questions

What is the IUPAC name of 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine?
The IUPAC name of 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine (CID 158693367) is 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine.
What is the SMILES notation for 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine?
The canonical SMILES for 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine is C=CC1NN=C(C(=C)C)C1c1cnc(-c2cn[nH]c2C)cc1CCCC.C=CC1NN=CC1C1=CNC(c2cnc(SC)nc2)C=C1CCCC.C=NC(Cc1ccc(OC)cc1)N/C=C/c1nc2ccc3[nH]ncc3c2c(C)c1CCC.CCCc1c(-c2cn[nH]c2C)nc2c(c1C)C1C=NNC1C=C2C1CC1.COC1=CC(Cc2ncc(C(Nc3ccc4[nH]ncc4c3)C3=CCCCC3)cn2)CC(OC)=C1OC.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(NC(=O)NC4CC4)c3c2c2c1CCCC2.
What is the InChIKey of 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine?
The InChIKey is IGQBRTVWBPRBNG-SMHVRUCUSA-N. The full InChI is InChI=1S/C28H33N5O3.C26H29N5O.C22H23N7O.C21H25N5.C21H27N5.C19H25N5S/c1-34-24-11-18(12-25(35-2)28(24)36-3)13-26-29-15-21(16-30-26)27(19-7-5-4-6-8-19)32-22-9-10-23-20(14-22)17-31-33-23;1-5-6-20-17(2)26-21-16-29-31-23(21)11-12-24(26)30-22(20)13-14-28-25(27-3)15-18-7-9-19(32-4)10-8-18;1-11-15(10-23-27-11)20-14-5-3-2-4-13(14)18-16(25-20)8-9-17-19(18)21(29-28-17)26-22(30)24-12-6-7-12;1-4-5-14-11(2)19-17-10-23-26-18(17)8-15(13-6-7-13)21(19)24-20(14)16-9-22-25-12(16)3;1-6-8-9-15-10-19(16-12-23-24-14(16)5)22-11-17(15)20-18(7-2)25-26-21(20)13(3)4;1-4-6-7-13-8-18(14-9-21-19(25-3)22-10-14)20-11-15(13)16-12-23-24-17(16)5-2/h7,9-11,14-18,27,32H,4-6,8,12-13H2,1-3H3,(H,31,33);7-14,16,25,28H,3,5-6,15H2,1-2,4H3,(H,29,31);8-10,12H,2-7H2,1H3,(H,23,27)(H3,24,26,28,29,30);8-10,13,17-18,26H,4-7H2,1-3H3,(H,22,25);7,10-12,18,20,25H,2-3,6,8-9H2,1,4-5H3,(H,23,24);5,8-12,16-18,20,24H,2,4,6-7H2,1,3H3/b;14-13+;;;;.
What are the key properties of 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine?
5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine has a molecular weight of 2369.09 g/mol, XLogP of 26.57, 39 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-butyl-5-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-2-methylsulfanylpyrimidine;4-butyl-5-(5-ethenyl-3-prop-1-en-2-yl-4,5-dihydro-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;N-[cyclohexen-1-yl-[2-[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methyl]pyrimidin-5-yl]methyl]-1H-indazol-5-amine;5-cyclopropyl-9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;1-cyclopropyl-3-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]urea;2-(4-methoxyphenyl)-1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)ethenyl]ethanamine is sourced from PubChem (CID 158693367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).