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

C20H24N6O2 — CID 92610196

IUPAC(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccncc2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C20H24N6O2/c1-21-18(27)16-13-26(19(28)14-4-7-22-8-5-14)12-15(16)17-6-9-23-20(24-17)25-10-2-3-11-25/h4-9,15-16H,2-3,10-13H2,1H3,(H,21,27)/t15-,16-/m1/s1
InChIKeyICHHGKBJMSVKFD-HZPDHXFCSA-N
MW380.45 g/mol
LogP1.07
Rot. Bonds4

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

(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92610196) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92610196
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccncc2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C20H24N6O2/c1-21-18(27)16-13-26(19(28)14-4-7-22-8-5-14)12-15(16)17-6-9-23-20(24-17)25-10-2-3-11-25/h4-9,15-16H,2-3,10-13H2,1H3,(H,21,27)/t15-,16-/m1/s1
InChIKeyICHHGKBJMSVKFD-HZPDHXFCSA-N
XLogP1.07
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610206
(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
1-(2-methoxyacetyl)-N-(2-methoxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 110088565
(3R,4R)-1-(3-methylpyridine-4-carbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92563403
(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580229
(3R,4R)-1-(cyclopentanecarbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580226
(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92605926
(3R,4R)-N,N-dimethyl-1-(oxolane-3-carbonyl)-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 110229109
(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92589070

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92610196) is (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccncc2)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is ICHHGKBJMSVKFD-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-21-18(27)16-13-26(19(28)14-4-7-22-8-5-14)12-15(16)17-6-9-23-20(24-17)25-10-2-3-11-25/h4-9,15-16H,2-3,10-13H2,1H3,(H,21,27)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.07, 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-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92610196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).