(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C15H23N5O3S — CID 92610206

IUPAC(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(C)(=O)=O)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C15H23N5O3S/c1-16-14(21)12-10-20(24(2,22)23)9-11(12)13-5-6-17-15(18-13)19-7-3-4-8-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,16,21)/t11-,12-/m1/s1
InChIKeyQWAGZHKKMVKJER-VXGBXAGGSA-N
MW353.45 g/mol
LogP-0.20
Rot. Bonds4

About (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92610206) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92610206
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(C)(=O)=O)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C15H23N5O3S/c1-16-14(21)12-10-20(24(2,22)23)9-11(12)13-5-6-17-15(18-13)19-7-3-4-8-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,16,21)/t11-,12-/m1/s1
InChIKeyQWAGZHKKMVKJER-VXGBXAGGSA-N
XLogP-0.20
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610192
(3S,4S)-N-methyl-1-(pyridine-3-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610195
(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610193
1-(2-methoxyacetyl)-N-(2-methoxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 110088565
(3R,4R)-N-propan-2-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580189
(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574913
(3R,4R)-1-(cyclopentanecarbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580226
(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580148
(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92600893
4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide
CID 153326424
(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574919

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92610206) is (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(S(C)(=O)=O)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is QWAGZHKKMVKJER-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-16-14(21)12-10-20(24(2,22)23)9-11(12)13-5-6-17-15(18-13)19-7-3-4-8-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,16,21)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 353.45 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92610206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).