(4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one

C22H29N5O3S — CID 92619209

IUPAC(4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](c2cc(N(C)C)nc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)CC1=O
InChIInChI=1S/C22H29N5O3S/c1-25(2)20-14-19(17-13-21(28)26(3)15-17)23-22(24-20)16-9-11-27(12-10-16)31(29,30)18-7-5-4-6-8-18/h4-8,14,16-17H,9-13,15H2,1-3H3/t17-/m1/s1
InChIKeyZKPYMBMLQBFCMK-QGZVFWFLSA-N
MW443.57 g/mol
LogP2.06
Rot. Bonds5

About (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one

(4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one (PubChem CID 92619209) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
PubChem CID92619209
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name(4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](c2cc(N(C)C)nc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)CC1=O
InChIInChI=1S/C22H29N5O3S/c1-25(2)20-14-19(17-13-21(28)26(3)15-17)23-22(24-20)16-9-11-27(12-10-16)31(29,30)18-7-5-4-6-8-18/h4-8,14,16-17H,9-13,15H2,1-3H3/t17-/m1/s1
InChIKeyZKPYMBMLQBFCMK-QGZVFWFLSA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one (CID 92619209) is (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one is CN1C[C@H](c2cc(N(C)C)nc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)CC1=O.
What is the InChIKey of (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The InChIKey is ZKPYMBMLQBFCMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-25(2)20-14-19(17-13-21(28)26(3)15-17)23-22(24-20)16-9-11-27(12-10-16)31(29,30)18-7-5-4-6-8-18/h4-8,14,16-17H,9-13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
(4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one has a molecular weight of 443.57 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(dimethylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 92619209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).