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

C22H28N4O3S — CID 92631569

IUPAC4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(S(C)(=O)=O)C2)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C22H28N4O3S/c1-16-19-14-20(27)26(13-6-10-17-8-4-3-5-9-17)22(19)24-21(23-16)18-11-7-12-25(15-18)30(2,28)29/h3-5,8-9,18H,6-7,10-15H2,1-2H3/t18-/m1/s1
InChIKeyGZPVYWAQIKFFGK-GOSISDBHSA-N
MW428.56 g/mol
LogP2.45
Rot. Bonds6

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

4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631569) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631569
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(S(C)(=O)=O)C2)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C22H28N4O3S/c1-16-19-14-20(27)26(13-6-10-17-8-4-3-5-9-17)22(19)24-21(23-16)18-11-7-12-25(15-18)30(2,28)29/h3-5,8-9,18H,6-7,10-15H2,1-2H3/t18-/m1/s1
InChIKeyGZPVYWAQIKFFGK-GOSISDBHSA-N
XLogP2.45
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249600
2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 175656040
3-[(3R)-3-[4-methyl-7-oxo-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]propanamide
CID 92630139
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
(3R)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 125001379
N,N-dimethyl-2-[(3S)-3-[4-methyl-7-oxo-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide
CID 92630130
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629310
4-methyl-8-(3-phenylpropyl)-2-[(3S)-piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124953697
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831940
4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261581

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631569) is 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCN(S(C)(=O)=O)C2)nc2c1CC(=O)N2CCCc1ccccc1.
What is the InChIKey of 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GZPVYWAQIKFFGK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-16-19-14-20(27)26(13-6-10-17-8-4-3-5-9-17)22(19)24-21(23-16)18-11-7-12-25(15-18)30(2,28)29/h3-5,8-9,18H,6-7,10-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 428.56 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).