2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile

C33H41N9O2S — CID 178104881

IUPAC2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile
SMILESCC1CC[C@@H]2CCc3nn(CC4CCCN4C)c4nc(-c5noc6c5COCC6CCCc5cc(C#N)c(N)s5)nc(c34)N2C1
InChIInChI=1S/C33H41N9O2S/c1-19-8-9-22-10-11-26-27-32(41(22)15-19)36-31(37-33(27)42(38-26)16-23-6-4-12-40(23)2)28-25-18-43-17-20(29(25)44-39-28)5-3-7-24-13-21(14-34)30(35)45-24/h13,19-20,22-23H,3-12,15-18,35H2,1-2H3/t19?,20?,22-,23?/m1/s1
InChIKeyQEWOSVDLPUKQKB-ADXQIFNLSA-N
MW627.82 g/mol
LogP5.28
Rot. Bonds7

About 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile

2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile (PubChem CID 178104881) has the molecular formula C33H41N9O2S and a molecular weight of 627.82 g/mol. Its IUPAC name is 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile
PubChem CID178104881
Molecular FormulaC33H41N9O2S
Molecular Weight627.82 g/mol
Exact Mass627.31
IUPAC Name2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile
SMILESCC1CC[C@@H]2CCc3nn(CC4CCCN4C)c4nc(-c5noc6c5COCC6CCCc5cc(C#N)c(N)s5)nc(c34)N2C1
InChIInChI=1S/C33H41N9O2S/c1-19-8-9-22-10-11-26-27-32(41(22)15-19)36-31(37-33(27)42(38-26)16-23-6-4-12-40(23)2)28-25-18-43-17-20(29(25)44-39-28)5-3-7-24-13-21(14-34)30(35)45-24/h13,19-20,22-23H,3-12,15-18,35H2,1-2H3/t19?,20?,22-,23?/m1/s1
InChIKeyQEWOSVDLPUKQKB-ADXQIFNLSA-N
XLogP5.28
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile with MolForge

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Related Compounds

(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105065
2'-amino-3-[1-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105518
2-Amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile
CID 178105629
2'-amino-3-[1-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105793
(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106923
(7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104730
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104739
2-Amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178104834
2-Amino-4-[3-[9-(5-methyloxolan-3-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104852
2-amino-4-[4-(2-methoxyethyl)-3-[(7R)-4-methyl-12-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178104914
2-amino-4-[4-butyl-3-[(7R)-12-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178104955
2-amino-4-[3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104982

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile (CID 178104881) is 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile is CC1CC[C@@H]2CCc3nn(CC4CCCN4C)c4nc(-c5noc6c5COCC6CCCc5cc(C#N)c(N)s5)nc(c34)N2C1.
What is the InChIKey of 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile?
The InChIKey is QEWOSVDLPUKQKB-ADXQIFNLSA-N. The full InChI is InChI=1S/C33H41N9O2S/c1-19-8-9-22-10-11-26-27-32(41(22)15-19)36-31(37-33(27)42(38-26)16-23-6-4-12-40(23)2)28-25-18-43-17-20(29(25)44-39-28)5-3-7-24-13-21(14-34)30(35)45-24/h13,19-20,22-23H,3-12,15-18,35H2,1-2H3/t19?,20?,22-,23?/m1/s1.
What are the key properties of 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile?
2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile has a molecular weight of 627.82 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile is sourced from PubChem (CID 178104881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).