(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C24H25FN6O2 — CID 122287289

IUPAC(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1
InChIInChI=1S/C24H25FN6O2/c1-15-12-21(30(2)3)29-24(26-15)28-19-8-6-18(7-9-19)27-23(33)16-13-22(32)31(14-16)20-10-4-17(25)5-11-20/h4-12,16H,13-14H2,1-3H3,(H,27,33)(H,26,28,29)/t16-/m0/s1
InChIKeyOGOHHLDWIAZBSS-INIZCTEOSA-N
MW448.50 g/mol
LogP3.73
Rot. Bonds6

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

(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 122287289) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID122287289
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1
InChIInChI=1S/C24H25FN6O2/c1-15-12-21(30(2)3)29-24(26-15)28-19-8-6-18(7-9-19)27-23(33)16-13-22(32)31(14-16)20-10-4-17(25)5-11-20/h4-12,16H,13-14H2,1-3H3,(H,27,33)(H,26,28,29)/t16-/m0/s1
InChIKeyOGOHHLDWIAZBSS-INIZCTEOSA-N
XLogP3.73
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122287355
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122322231
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122296328
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopentanecarboxamide
CID 121032303
(3S)-1-(4-methoxyphenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122287560
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclohexanecarboxamide
CID 27478105
(3S)-N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 680186
(3R)-N-(3-fluoro-4-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124528944
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122296373
1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122296163

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 122287289) is (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1.
What is the InChIKey of (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OGOHHLDWIAZBSS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-15-12-21(30(2)3)29-24(26-15)28-19-8-6-18(7-9-19)27-23(33)16-13-22(32)31(14-16)20-10-4-17(25)5-11-20/h4-12,16H,13-14H2,1-3H3,(H,27,33)(H,26,28,29)/t16-/m0/s1.
What are the key properties of (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122287289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).