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

C28H30F2N8O2 — CID 139467004

IUPAC1-[(7R)-7-(difluoromethyl)-7-hydroxy-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)CC2
InChIInChI=1S/C28H30F2N8O2/c1-3-12-37-25(39)21-17-31-27(32-19-5-7-20(8-6-19)36-15-13-35(2)14-16-36)34-24(21)38(37)22-9-4-18-10-11-28(40,26(29)30)23(18)33-22/h3-9,17,26,40H,1,10-16H2,2H3,(H,31,32,34)/t28-/m1/s1
InChIKeyIQSKCFXQIGSPND-MUUNZHRXSA-N
MW548.60 g/mol
LogP3.06
Rot. Bonds7

About 1-[(7R)-7-(difluoromethyl)-7-hydroxy-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-[(7R)-7-(difluoromethyl)-7-hydroxy-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 139467004) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[(7R)-7-(difluoromethyl)-7-hydroxy-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-[(7R)-7-(difluoromethyl)-7-hydroxy-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 CID139467004
Molecular FormulaC28H30F2N8O2
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC Name1-[(7R)-7-(difluoromethyl)-7-hydroxy-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)CC2
InChIInChI=1S/C28H30F2N8O2/c1-3-12-37-25(39)21-17-31-27(32-19-5-7-20(8-6-19)36-15-13-35(2)14-16-36)34-24(21)38(37)22-9-4-18-10-11-28(40,26(29)30)23(18)33-22/h3-9,17,26,40H,1,10-16H2,2H3,(H,31,32,34)/t28-/m1/s1
InChIKeyIQSKCFXQIGSPND-MUUNZHRXSA-N
XLogP3.06
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.06
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-[(7R)-7-(difluoromethyl)-7-hydroxy-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-[(7R)-7-(difluoromethyl)-7-hydroxy-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 139467004) is 1-[(7R)-7-(difluoromethyl)-7-hydroxy-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-[(7R)-7-(difluoromethyl)-7-hydroxy-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-[(7R)-7-(difluoromethyl)-7-hydroxy-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)CC2.
What is the InChIKey of 1-[(7R)-7-(difluoromethyl)-7-hydroxy-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 IQSKCFXQIGSPND-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-3-12-37-25(39)21-17-31-27(32-19-5-7-20(8-6-19)36-15-13-35(2)14-16-36)34-24(21)38(37)22-9-4-18-10-11-28(40,26(29)30)23(18)33-22/h3-9,17,26,40H,1,10-16H2,2H3,(H,31,32,34)/t28-/m1/s1.
What are the key properties of 1-[(7R)-7-(difluoromethyl)-7-hydroxy-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-[(7R)-7-(difluoromethyl)-7-hydroxy-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 548.60 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-(difluoromethyl)-7-hydroxy-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 139467004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).