3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C27H24FN7O2 — CID 70994089

IUPAC3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(CN3N=C(/C=C4/CCNC4=O)C4C(N)=NC=NC43)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C27H24FN7O2/c1-15-5-4-6-16-11-18(35(27(37)22(15)16)21-8-3-2-7-19(21)28)13-34-25-23(24(29)31-14-32-25)20(33-34)12-17-9-10-30-26(17)36/h2-8,11-12,14,23,25H,9-10,13H2,1H3,(H,30,36)(H2,29,31,32)/b17-12-
InChIKeyKFVPGBVLTURCSN-ATVHPVEESA-N
MW497.53 g/mol
LogP2.40
Rot. Bonds4

About 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 70994089) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
PubChem CID70994089
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(CN3N=C(/C=C4/CCNC4=O)C4C(N)=NC=NC43)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C27H24FN7O2/c1-15-5-4-6-16-11-18(35(27(37)22(15)16)21-8-3-2-7-19(21)28)13-34-25-23(24(29)31-14-32-25)20(33-34)12-17-9-10-30-26(17)36/h2-8,11-12,14,23,25H,9-10,13H2,1H3,(H,30,36)(H2,29,31,32)/b17-12-
InChIKeyKFVPGBVLTURCSN-ATVHPVEESA-N
XLogP2.40
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 70994089) is 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is Cc1cccc2cc(CN3N=C(/C=C4/CCNC4=O)C4C(N)=NC=NC43)n(-c3ccccc3F)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The InChIKey is KFVPGBVLTURCSN-ATVHPVEESA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-15-5-4-6-16-11-18(35(27(37)22(15)16)21-8-3-2-7-19(21)28)13-34-25-23(24(29)31-14-32-25)20(33-34)12-17-9-10-30-26(17)36/h2-8,11-12,14,23,25H,9-10,13H2,1H3,(H,30,36)(H2,29,31,32)/b17-12-.
What are the key properties of 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 497.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 70994089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).