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

C23H27FN4O2 — CID 95831930

IUPAC7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)C(C)C)nc2c1CC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H27FN4O2/c1-14(2)23(30)27-11-5-4-6-19(27)21-25-15(3)18-12-20(29)28(22(18)26-21)13-16-7-9-17(24)10-8-16/h7-10,14,19H,4-6,11-13H2,1-3H3/t19-/m0/s1
InChIKeyYBHSGOBQDSWDOA-IBGZPJMESA-N
MW410.49 g/mol
LogP3.72
Rot. Bonds4

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

7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 95831930) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID95831930
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)C(C)C)nc2c1CC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H27FN4O2/c1-14(2)23(30)27-11-5-4-6-19(27)21-25-15(3)18-12-20(29)28(22(18)26-21)13-16-7-9-17(24)10-8-16/h7-10,14,19H,4-6,11-13H2,1-3H3/t19-/m0/s1
InChIKeyYBHSGOBQDSWDOA-IBGZPJMESA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677
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
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629478
7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831960
8-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110260892
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629298
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261719
2-[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95832023
8-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110267500
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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 95831930) is 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCCN2C(=O)C(C)C)nc2c1CC(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YBHSGOBQDSWDOA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-14(2)23(30)27-11-5-4-6-19(27)21-25-15(3)18-12-20(29)28(22(18)26-21)13-16-7-9-17(24)10-8-16/h7-10,14,19H,4-6,11-13H2,1-3H3/t19-/m0/s1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 410.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 95831930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).