6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H32FN7O2 — CID 167309295

IUPAC6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)C[C@@]5(F)CCC4)nc2n1-c1ccc2c(n1)[C@@](C)(O)CC2
InChIInChI=1S/C30H32FN7O2/c1-4-12-37-27(39)22-15-32-28(35-26(22)38(37)23-8-7-18-9-11-29(2,40)25(18)34-23)33-21-13-19-6-5-10-30(31)17-36(3)16-20(14-21)24(19)30/h4,7-8,13-15,40H,1,5-6,9-12,16-17H2,2-3H3,(H,32,33,35)/t29-,30-/m0/s1
InChIKeyFNEBIAABRRBUIX-KYJUHHDHSA-N
MW541.63 g/mol
LogP4.01
Rot. Bonds5

About 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167309295) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID167309295
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)C[C@@]5(F)CCC4)nc2n1-c1ccc2c(n1)[C@@](C)(O)CC2
InChIInChI=1S/C30H32FN7O2/c1-4-12-37-27(39)22-15-32-28(35-26(22)38(37)23-8-7-18-9-11-29(2,40)25(18)34-23)33-21-13-19-6-5-10-30(31)17-36(3)16-20(14-21)24(19)30/h4,7-8,13-15,40H,1,5-6,9-12,16-17H2,2-3H3,(H,32,33,35)/t29-,30-/m0/s1
InChIKeyFNEBIAABRRBUIX-KYJUHHDHSA-N
XLogP4.01
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167309120
1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 139482630
1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170044147
6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8R)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283948
6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177284047
1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 164613812
1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139482317
1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167309341
6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170007283
1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one
CID 155194035
6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171348302
1-(3'-hydroxy-3'-methylspiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283892

Frequently Asked Questions

What is the IUPAC name of 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167309295) is 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)C[C@@]5(F)CCC4)nc2n1-c1ccc2c(n1)[C@@](C)(O)CC2.
What is the InChIKey of 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FNEBIAABRRBUIX-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-4-12-37-27(39)22-15-32-28(35-26(22)38(37)23-8-7-18-9-11-29(2,40)25(18)34-23)33-21-13-19-6-5-10-30(31)17-36(3)16-20(14-21)24(19)30/h4,7-8,13-15,40H,1,5-6,9-12,16-17H2,2-3H3,(H,32,33,35)/t29-,30-/m0/s1.
What are the key properties of 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 541.63 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(9aR)-9a-fluoro-2-methyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl]amino]-1-[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167309295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).