7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H25FN4O2 — CID 95831960

IUPAC7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)C(=O)C2
InChIInChI=1S/C22H25FN4O2/c1-3-19(28)26-10-5-4-9-18(26)21-24-14(2)17-12-20(29)27(22(17)25-21)13-15-7-6-8-16(23)11-15/h6-8,11,18H,3-5,9-10,12-13H2,1-2H3/t18-/m1/s1
InChIKeyMOBBVCWBEWJFQD-GOSISDBHSA-N
MW396.47 g/mol
LogP3.48
Rot. Bonds4

About 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 95831960) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID95831960
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)C(=O)C2
InChIInChI=1S/C22H25FN4O2/c1-3-19(28)26-10-5-4-9-18(26)21-24-14(2)17-12-20(29)27(22(17)25-21)13-15-7-6-8-16(23)11-15/h6-8,11,18H,3-5,9-10,12-13H2,1-2H3/t18-/m1/s1
InChIKeyMOBBVCWBEWJFQD-GOSISDBHSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261597
4-methyl-7-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831954
8-[(3-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630515
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831930
N-[2-[(2R)-2-[7-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 92629514
1-[2-[8-[(3-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110263218
8-[(3-fluorophenyl)methyl]-2-[(2S)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630503
2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629478
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
N-[2-[(2R)-2-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 92630611
N-[2-[2-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110261732
4-methyl-8-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629786

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 95831960) is 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)C(=O)C2.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MOBBVCWBEWJFQD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-19(28)26-10-5-4-9-18(26)21-24-14(2)17-12-20(29)27(22(17)25-21)13-15-7-6-8-16(23)11-15/h6-8,11,18H,3-5,9-10,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 396.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 95831960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).