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

C27H28F2N8O — CID 139482672

IUPAC1-(7,7-difluoro-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(F)(F)CC2
InChIInChI=1S/C27H28F2N8O/c1-3-12-36-25(38)21-17-30-26(31-19-5-7-20(8-6-19)35-15-13-34(2)14-16-35)33-24(21)37(36)22-9-4-18-10-11-27(28,29)23(18)32-22/h3-9,17H,1,10-16H2,2H3,(H,30,31,33)
InChIKeyAKKXXNRVRUOVDT-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.70
Rot. Bonds6

About 1-(7,7-difluoro-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-(7,7-difluoro-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 139482672) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-(7,7-difluoro-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-(7,7-difluoro-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 CID139482672
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name1-(7,7-difluoro-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(F)(F)CC2
InChIInChI=1S/C27H28F2N8O/c1-3-12-36-25(38)21-17-30-26(31-19-5-7-20(8-6-19)35-15-13-34(2)14-16-35)33-24(21)37(36)22-9-4-18-10-11-27(28,29)23(18)32-22/h3-9,17H,1,10-16H2,2H3,(H,30,31,33)
InChIKeyAKKXXNRVRUOVDT-UHFFFAOYSA-N
XLogP3.70
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

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7-(Difluoromethyl)-5-phenyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
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CID 4153912
5-(4-Methylphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4918967
(11R,15S)-5-anilino-8-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11989102

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-difluoro-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-(7,7-difluoro-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 139482672) is 1-(7,7-difluoro-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-(7,7-difluoro-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-(7,7-difluoro-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(F)(F)CC2.
What is the InChIKey of 1-(7,7-difluoro-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 AKKXXNRVRUOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-3-12-36-25(38)21-17-30-26(31-19-5-7-20(8-6-19)35-15-13-34(2)14-16-35)33-24(21)37(36)22-9-4-18-10-11-27(28,29)23(18)32-22/h3-9,17H,1,10-16H2,2H3,(H,30,31,33).
What are the key properties of 1-(7,7-difluoro-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-(7,7-difluoro-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 518.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-difluoro-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 139482672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).