1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H29F3N8O2 — CID 139482517

IUPAC1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C(F)(F)F)CC2
InChIInChI=1S/C28H29F3N8O2/c1-3-12-38-25(40)21-17-32-26(33-19-5-7-20(8-6-19)37-15-13-36(2)14-16-37)35-24(21)39(38)22-9-4-18-10-11-27(41,23(18)34-22)28(29,30)31/h3-9,17,41H,1,10-16H2,2H3,(H,32,33,35)/t27-/m0/s1
InChIKeySVXRCJNQGRCWDP-MHZLTWQESA-N
MW566.59 g/mol
LogP3.35
Rot. Bonds6

About 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482517) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139482517
Molecular FormulaC28H29F3N8O2
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC Name1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C(F)(F)F)CC2
InChIInChI=1S/C28H29F3N8O2/c1-3-12-38-25(40)21-17-32-26(33-19-5-7-20(8-6-19)37-15-13-36(2)14-16-37)35-24(21)39(38)22-9-4-18-10-11-27(41,23(18)34-22)28(29,30)31/h3-9,17,41H,1,10-16H2,2H3,(H,32,33,35)/t27-/m0/s1
InChIKeySVXRCJNQGRCWDP-MHZLTWQESA-N
XLogP3.35
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139482517) is 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C(F)(F)F)CC2.
What is the InChIKey of 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SVXRCJNQGRCWDP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-3-12-38-25(40)21-17-32-26(33-19-5-7-20(8-6-19)37-15-13-36(2)14-16-37)35-24(21)39(38)22-9-4-18-10-11-27(41,23(18)34-22)28(29,30)31/h3-9,17,41H,1,10-16H2,2H3,(H,32,33,35)/t27-/m0/s1.
What are the key properties of 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 566.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).