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

C25H32N4O3 — CID 92631509

IUPAC2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(C)nc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C25H32N4O3/c1-16-20-13-21(30)29(14-17-8-10-19(32-5)11-9-17)23(20)27-22(26-16)18-7-6-12-28(15-18)24(31)25(2,3)4/h8-11,18H,6-7,12-15H2,1-5H3/t18-/m1/s1
InChIKeyRNVZDKSJTTWJOJ-GOSISDBHSA-N
MW436.56 g/mol
LogP3.64
Rot. Bonds4

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

2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631509) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631509
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(C)nc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C25H32N4O3/c1-16-20-13-21(30)29(14-17-8-10-19(32-5)11-9-17)23(20)27-22(26-16)18-7-6-12-28(15-18)24(31)25(2,3)4/h8-11,18H,6-7,12-15H2,1-5H3/t18-/m1/s1
InChIKeyRNVZDKSJTTWJOJ-GOSISDBHSA-N
XLogP3.64
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
8-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831252
2-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-8-[(4-methoxyphenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630187
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677
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
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124954625
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261789
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-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629478
7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261853
1-[(3R)-3-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92622816

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 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) is 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN2C(=O)Cc3c(C)nc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)nc32)cc1.
What is the InChIKey of 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RNVZDKSJTTWJOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16-20-13-21(30)29(14-17-8-10-19(32-5)11-9-17)23(20)27-22(26-16)18-7-6-12-28(15-18)24(31)25(2,3)4/h8-11,18H,6-7,12-15H2,1-5H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 436.56 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).