2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H31FN4O2 — CID 92631508

IUPAC2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F
InChIInChI=1S/C25H31FN4O2/c1-16-19-14-21(31)30(13-11-17-8-5-6-10-20(17)26)23(19)28-22(27-16)18-9-7-12-29(15-18)24(32)25(2,3)4/h5-6,8,10,18H,7,9,11-15H2,1-4H3/t18-/m0/s1
InChIKeyLCJSCSXCEHYHTD-SFHVURJKSA-N
MW438.55 g/mol
LogP3.81
Rot. Bonds4

About 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631508) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631508
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F
InChIInChI=1S/C25H31FN4O2/c1-16-19-14-21(31)30(13-11-17-8-5-6-10-20(17)26)23(19)28-22(27-16)18-9-7-12-29(15-18)24(32)25(2,3)4/h5-6,8,10,18H,7,9,11-15H2,1-4H3/t18-/m0/s1
InChIKeyLCJSCSXCEHYHTD-SFHVURJKSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 125011545
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 125011544
2-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249596
7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124983532
2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631509
2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-methyl-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629265
2-[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95832023
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631400
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[1-(2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261743
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-7-[(2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249599
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631508) is 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F.
What is the InChIKey of 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LCJSCSXCEHYHTD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-16-19-14-21(31)30(13-11-17-8-5-6-10-20(17)26)23(19)28-22(27-16)18-9-7-12-29(15-18)24(32)25(2,3)4/h5-6,8,10,18H,7,9,11-15H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 438.55 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).