(3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C27H27N7O2 — CID 122291545

IUPAC(3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)cc2)cc(-n2ccnc2)n1
InChIInChI=1S/C27H27N7O2/c1-17-4-9-23(12-18(17)2)34-15-20(13-26(34)35)27(36)32-22-7-5-21(6-8-22)31-24-14-25(30-19(3)29-24)33-11-10-28-16-33/h4-12,14,16,20H,13,15H2,1-3H3,(H,32,36)(H,29,30,31)/t20-/m0/s1
InChIKeyMKCISXHXUATVJE-FQEVSTJZSA-N
MW481.56 g/mol
LogP4.32
Rot. Bonds6

About (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122291545) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122291545
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)cc2)cc(-n2ccnc2)n1
InChIInChI=1S/C27H27N7O2/c1-17-4-9-23(12-18(17)2)34-15-20(13-26(34)35)27(36)32-22-7-5-21(6-8-22)31-24-14-25(30-19(3)29-24)33-11-10-28-16-33/h4-12,14,16,20H,13,15H2,1-3H3,(H,32,36)(H,29,30,31)/t20-/m0/s1
InChIKeyMKCISXHXUATVJE-FQEVSTJZSA-N
XLogP4.32
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122296328
1-(3,4-dimethylphenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122295600
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 122297350
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 9393411
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 70702579
1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113186155
1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90539444
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 122316771
1-(3-chloro-4-methylphenyl)-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 6462969
(3S)-N-(3-acetamidophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438889
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122296373

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122291545) is (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)cc2)cc(-n2ccnc2)n1.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MKCISXHXUATVJE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-4-9-23(12-18(17)2)34-15-20(13-26(34)35)27(36)32-22-7-5-21(6-8-22)31-24-14-25(30-19(3)29-24)33-11-10-28-16-33/h4-12,14,16,20H,13,15H2,1-3H3,(H,32,36)(H,29,30,31)/t20-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122291545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).