1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C28H27N7O3 — CID 122317179

IUPAC1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5ccccn5)nc(C)n4)cc3)CC2=O)c1
InChIInChI=1S/C28H27N7O3/c1-18-30-25(16-26(31-18)34-24-8-3-4-13-29-24)32-20-9-11-21(12-10-20)33-28(37)19-14-27(36)35(17-19)22-6-5-7-23(15-22)38-2/h3-13,15-16,19H,14,17H2,1-2H3,(H,33,37)(H2,29,30,31,32,34)
InChIKeyYQEPTQBMRTYZGY-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.67
Rot. Bonds8

About 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122317179) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122317179
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5ccccn5)nc(C)n4)cc3)CC2=O)c1
InChIInChI=1S/C28H27N7O3/c1-18-30-25(16-26(31-18)34-24-8-3-4-13-29-24)32-20-9-11-21(12-10-20)33-28(37)19-14-27(36)35(17-19)22-6-5-7-23(15-22)38-2/h3-13,15-16,19H,14,17H2,1-2H3,(H,33,37)(H2,29,30,31,32,34)
InChIKeyYQEPTQBMRTYZGY-UHFFFAOYSA-N
XLogP4.67
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122316773
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122296373
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 122316771
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
1-(4-methylphenyl)-5-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyrrolidine-3-carboxamide
CID 122315960
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122317195
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-oxocyclohexane-1-carboxamide
CID 122317252
1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122324311
(3S)-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122285632
(3R)-1-(3-acetamidophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92726984
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
1-(3-methoxyphenyl)-5-oxo-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrrolidine-3-carboxamide
CID 121024353

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122317179) is 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5ccccn5)nc(C)n4)cc3)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YQEPTQBMRTYZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18-30-25(16-26(31-18)34-24-8-3-4-13-29-24)32-20-9-11-21(12-10-20)33-28(37)19-14-27(36)35(17-19)22-6-5-7-23(15-22)38-2/h3-13,15-16,19H,14,17H2,1-2H3,(H,33,37)(H2,29,30,31,32,34).
What are the key properties of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122317179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).