(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C21H26N6O3 — CID 92610193

IUPAC(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)nc2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C21H26N6O3/c1-22-19(28)16-13-27(20(29)14-5-6-18(30-2)24-11-14)12-15(16)17-7-8-23-21(25-17)26-9-3-4-10-26/h5-8,11,15-16H,3-4,9-10,12-13H2,1-2H3,(H,22,28)/t15-,16-/m1/s1
InChIKeyQERVOVFLGWKZDK-HZPDHXFCSA-N
MW410.48 g/mol
LogP1.08
Rot. Bonds5

About (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92610193) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92610193
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)nc2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C21H26N6O3/c1-22-19(28)16-13-27(20(29)14-5-6-18(30-2)24-11-14)12-15(16)17-7-8-23-21(25-17)26-9-3-4-10-26/h5-8,11,15-16H,3-4,9-10,12-13H2,1-2H3,(H,22,28)/t15-,16-/m1/s1
InChIKeyQERVOVFLGWKZDK-HZPDHXFCSA-N
XLogP1.08
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(pyridine-3-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610195
(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610192
(6-methoxy-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344220
(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,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
(3R,4R)-1-(cyclopentanecarbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580226
(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580229
(6-ethoxy-3-pyridinyl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343885
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92610193) is (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)nc2)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is QERVOVFLGWKZDK-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-22-19(28)16-13-27(20(29)14-5-6-18(30-2)24-11-14)12-15(16)17-7-8-23-21(25-17)26-9-3-4-10-26/h5-8,11,15-16H,3-4,9-10,12-13H2,1-2H3,(H,22,28)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92610193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).