7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C26H25FN4O2 — CID 157261982

IUPAC7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CC(F)C3)cc1)C(=O)C2
InChIInChI=1S/C26H25FN4O2/c1-16(2)21-5-3-4-6-22(21)24-28-12-19-11-23(32)31(25(19)29-24)13-17-7-9-18(10-8-17)26(33)30-14-20(27)15-30/h3-10,12,16,20H,11,13-15H2,1-2H3
InChIKeyZKHSQLBDQAWANO-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.15
Rot. Bonds5

About 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157261982) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID157261982
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CC(F)C3)cc1)C(=O)C2
InChIInChI=1S/C26H25FN4O2/c1-16(2)21-5-3-4-6-22(21)24-28-12-19-11-23(32)31(25(19)29-24)13-17-7-9-18(10-8-17)26(33)30-14-20(27)15-30/h3-10,12,16,20H,11,13-15H2,1-2H3
InChIKeyZKHSQLBDQAWANO-UHFFFAOYSA-N
XLogP4.15
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
CID 10406539
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
[4-(2-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15951124
2-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione
CID 19023504
N-cyclopropyl-4-methyl-3-(6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopentane]-2-yl)benzamide
CID 44250621
2-[[4-[2-(4-Pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469869
N,N-dimethyl-4-[4-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzamide
CID 3235026
N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 3235276
(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one
CID 25058255
2-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentyl}-isoindole-1,3-dione
CID 44292706
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxamide
CID 44433795
N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
CID 129139972

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157261982) is 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CC(F)C3)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZKHSQLBDQAWANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-16(2)21-5-3-4-6-22(21)24-28-12-19-11-23(32)31(25(19)29-24)13-17-7-9-18(10-8-17)26(33)30-14-20(27)15-30/h3-10,12,16,20H,11,13-15H2,1-2H3.
What are the key properties of 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 444.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157261982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).