(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C22H30N6O3 — CID 92589070

IUPAC(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCCc1cc(C(=O)N2C[C@H](C(=O)N(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)no1
InChIInChI=1S/C22H30N6O3/c1-4-15-12-19(25-31-15)21(30)28-13-16(17(14-28)20(29)26(2)3)18-8-9-23-22(24-18)27-10-6-5-7-11-27/h8-9,12,16-17H,4-7,10-11,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyXEQBNUUDPZIBDY-IRXDYDNUSA-N
MW426.52 g/mol
LogP1.96
Rot. Bonds5

About (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92589070) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92589070
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCCc1cc(C(=O)N2C[C@H](C(=O)N(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)no1
InChIInChI=1S/C22H30N6O3/c1-4-15-12-19(25-31-15)21(30)28-13-16(17(14-28)20(29)26(2)3)18-8-9-23-22(24-18)27-10-6-5-7-11-27/h8-9,12,16-17H,4-7,10-11,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyXEQBNUUDPZIBDY-IRXDYDNUSA-N
XLogP1.96
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
(5-methyl-1,2-oxazol-3-yl)-[(2S)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 129334104
(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-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92584655
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 72901671
(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
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (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) is (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CCc1cc(C(=O)N2C[C@H](C(=O)N(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)no1.
What is the InChIKey of (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is XEQBNUUDPZIBDY-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-4-15-12-19(25-31-15)21(30)28-13-16(17(14-28)20(29)26(2)3)18-8-9-23-22(24-18)27-10-6-5-7-11-27/h8-9,12,16-17H,4-7,10-11,13-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92589070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).