(3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C26H27BrN6O3 — CID 122288127

IUPAC(3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)n1
InChIInChI=1S/C26H27BrN6O3/c1-17-13-23(32-9-11-36-12-10-32)31-26(28-17)30-21-7-5-20(6-8-21)29-25(35)18-14-24(34)33(16-18)22-4-2-3-19(27)15-22/h2-8,13,15,18H,9-12,14,16H2,1H3,(H,29,35)(H,28,30,31)/t18-/m0/s1
InChIKeyJDPMMWVNTOQSSB-SFHVURJKSA-N
MW551.45 g/mol
LogP4.12
Rot. Bonds6

About (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122288127) has the molecular formula C26H27BrN6O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122288127
Molecular FormulaC26H27BrN6O3
Molecular Weight551.45 g/mol
Exact Mass550.13
IUPAC Name(3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)n1
InChIInChI=1S/C26H27BrN6O3/c1-17-13-23(32-9-11-36-12-10-32)31-26(28-17)30-21-7-5-20(6-8-21)29-25(35)18-14-24(34)33(16-18)22-4-2-3-19(27)15-22/h2-8,13,15,18H,9-12,14,16H2,1H3,(H,29,35)(H,28,30,31)/t18-/m0/s1
InChIKeyJDPMMWVNTOQSSB-SFHVURJKSA-N
XLogP4.12
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122296163
(3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122287355
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 122297350
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]oxane-4-carboxamide
CID 122288097
(3S)-1-(4-methoxyphenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122287560
N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
(3S)-1-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25332767
1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122324311
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide
CID 52909375
1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122292548

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122288127) is (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)n1.
What is the InChIKey of (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JDPMMWVNTOQSSB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27BrN6O3/c1-17-13-23(32-9-11-36-12-10-32)31-26(28-17)30-21-7-5-20(6-8-21)29-25(35)18-14-24(34)33(16-18)22-4-2-3-19(27)15-22/h2-8,13,15,18H,9-12,14,16H2,1H3,(H,29,35)(H,28,30,31)/t18-/m0/s1.
What are the key properties of (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 551.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromophenyl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122288127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).