(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide

C21H31N5O4 — CID 92580229

IUPAC(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H]1c1ccnc(N2CCOCC2)n1
InChIInChI=1S/C21H31N5O4/c1-14(2)23-19(27)17-12-26(20(28)15-4-8-30-13-15)11-16(17)18-3-5-22-21(24-18)25-6-9-29-10-7-25/h3,5,14-17H,4,6-13H2,1-2H3,(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyZPWFCKAFRWPCRP-ULQDDVLXSA-N
MW417.51 g/mol
LogP0.42
Rot. Bonds5

About (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide

(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 92580229) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID92580229
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H]1c1ccnc(N2CCOCC2)n1
InChIInChI=1S/C21H31N5O4/c1-14(2)23-19(27)17-12-26(20(28)15-4-8-30-13-15)11-16(17)18-3-5-22-21(24-18)25-6-9-29-10-7-25/h3,5,14-17H,4,6-13H2,1-2H3,(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyZPWFCKAFRWPCRP-ULQDDVLXSA-N
XLogP0.42
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(3-methylpyridine-4-carbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92563403
(3R,4R)-1-(3-methoxypropanoyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580230
(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
(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)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92600893
(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-(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide (CID 92580229) is (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide is CC(C)NC(=O)[C@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H]1c1ccnc(N2CCOCC2)n1.
What is the InChIKey of (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is ZPWFCKAFRWPCRP-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-14(2)23-19(27)17-12-26(20(28)15-4-8-30-13-15)11-16(17)18-3-5-22-21(24-18)25-6-9-29-10-7-25/h3,5,14-17H,4,6-13H2,1-2H3,(H,23,27)/t15-,16-,17-/m0/s1.
What are the key properties of (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).