2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol

C30H39N9O3S — CID 178104650

IUPAC2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol
SMILESCCCc1sc(N)c(C#N)c1C1CCCc2c(-c3nc(N)c4c(OC)nn(CC5CCCN5C)c4n3)noc21.OC1CC1
InChIInChI=1S/C27H33N9O2S.C3H6O/c1-4-7-18-19(17(12-28)24(30)39-18)15-9-5-10-16-21(34-38-22(15)16)25-31-23(29)20-26(32-25)36(33-27(20)37-3)13-14-8-6-11-35(14)2;4-3-1-2-3/h14-15H,4-11,13,30H2,1-3H3,(H2,29,31,32);3-4H,1-2H2
InChIKeyUCQGWNPKWLVMFD-UHFFFAOYSA-N
MW605.77 g/mol
LogP4.24
Rot. Bonds7

About 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol

2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol (PubChem CID 178104650) has the molecular formula C30H39N9O3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol.

Molecular Properties

Compound Name2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol
PubChem CID178104650
Molecular FormulaC30H39N9O3S
Molecular Weight605.77 g/mol
Exact Mass605.29
IUPAC Name2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol
SMILESCCCc1sc(N)c(C#N)c1C1CCCc2c(-c3nc(N)c4c(OC)nn(CC5CCCN5C)c4n3)noc21.OC1CC1
InChIInChI=1S/C27H33N9O2S.C3H6O/c1-4-7-18-19(17(12-28)24(30)39-18)15-9-5-10-16-21(34-38-22(15)16)25-31-23(29)20-26(32-25)36(33-27(20)37-3)13-14-8-6-11-35(14)2;4-3-1-2-3/h14-15H,4-11,13,30H2,1-3H3,(H2,29,31,32);3-4H,1-2H2
InChIKeyUCQGWNPKWLVMFD-UHFFFAOYSA-N
XLogP4.24
TPSA178.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol with MolForge

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Related Compounds

(7S)-2'-amino-3-[4-[(3R)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104682
2-Amino-4-[3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104686
2'-amino-3-[4-[3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104734
(7S)-2'-amino-3-[3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-7-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104819
2'-amino-3-[3-fluoro-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104828
(7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105064
(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-[12-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethyl]-4-hydroxy-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]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105080
(7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-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]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105126
(7S)-2'-amino-3-[4-[(3S)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105262
2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105319
2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105359

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol?
The IUPAC name of 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol (CID 178104650) is 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol.
What is the SMILES notation for 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol?
The canonical SMILES for 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol is CCCc1sc(N)c(C#N)c1C1CCCc2c(-c3nc(N)c4c(OC)nn(CC5CCCN5C)c4n3)noc21.OC1CC1.
What is the InChIKey of 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol?
The InChIKey is UCQGWNPKWLVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2S.C3H6O/c1-4-7-18-19(17(12-28)24(30)39-18)15-9-5-10-16-21(34-38-22(15)16)25-31-23(29)20-26(32-25)36(33-27(20)37-3)13-14-8-6-11-35(14)2;4-3-1-2-3/h14-15H,4-11,13,30H2,1-3H3,(H2,29,31,32);3-4H,1-2H2.
What are the key properties of 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol?
2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol has a molecular weight of 605.77 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[4-amino-3-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile;cyclopropanol is sourced from PubChem (CID 178104650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).