3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide

C26H25ClN6O2 — CID 122297240

IUPAC3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1nc(Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C26H25ClN6O2/c1-16-24(25(32-35-16)20-7-3-4-8-21(20)27)26(34)31-19-11-9-18(10-12-19)30-22-15-23(29-17(2)28-22)33-13-5-6-14-33/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyUDNGDCRJZFKSBZ-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.00
Rot. Bonds6

About 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 122297240) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
PubChem CID122297240
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1nc(Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C26H25ClN6O2/c1-16-24(25(32-35-16)20-7-3-4-8-21(20)27)26(34)31-19-11-9-18(10-12-19)30-22-15-23(29-17(2)28-22)33-13-5-6-14-33/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyUDNGDCRJZFKSBZ-UHFFFAOYSA-N
XLogP6.00
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348887
3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122354878
3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 122356760
3-(2-chlorophenyl)-5-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122318020
3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122322151
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
3-(2-chlorophenyl)-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 112796045
3-(2-chlorophenyl)-5-methyl-N-(5-piperidin-1-yl-2-pyridinyl)-1,2-oxazole-4-carboxamide
CID 75479899
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 46267979

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide (CID 122297240) is 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide is Cc1nc(Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is UDNGDCRJZFKSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-16-24(25(32-35-16)20-7-3-4-8-21(20)27)26(34)31-19-11-9-18(10-12-19)30-22-15-23(29-17(2)28-22)33-13-5-6-14-33/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,31,34)(H,28,29,30).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 122297240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).