[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid

C41H47N11O4 — CID 157401994

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCC[C@H]4CO)cc3)n2)n1C(C)C.Cc1ncc(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)n1C(C)C
InChIInChI=1S/C23H28N6O2.C18H19N5O2/c1-15(2)29-16(3)25-13-21(29)20-10-11-24-23(27-20)26-18-8-6-17(7-9-18)22(31)28-12-4-5-19(28)14-30;1-11(2)23-12(3)20-10-16(23)15-8-9-19-18(22-15)21-14-6-4-13(5-7-14)17(24)25/h6-11,13,15,19,30H,4-5,12,14H2,1-3H3,(H,24,26,27);4-11H,1-3H3,(H,24,25)(H,19,21,22)/t19-;/m0./s1
InChIKeyBNGYFLCCYMNSEB-FYZYNONXSA-N
MW757.90 g/mol
LogP7.24
Rot. Bonds11

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 157401994) has the molecular formula C41H47N11O4 and a molecular weight of 757.90 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID157401994
Molecular FormulaC41H47N11O4
Molecular Weight757.90 g/mol
Exact Mass757.38
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCC[C@H]4CO)cc3)n2)n1C(C)C.Cc1ncc(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)n1C(C)C
InChIInChI=1S/C23H28N6O2.C18H19N5O2/c1-15(2)29-16(3)25-13-21(29)20-10-11-24-23(27-20)26-18-8-6-17(7-9-18)22(31)28-12-4-5-19(28)14-30;1-11(2)23-12(3)20-10-16(23)15-8-9-19-18(22-15)21-14-6-4-13(5-7-14)17(24)25/h6-11,13,15,19,30H,4-5,12,14H2,1-3H3,(H,24,26,27);4-11H,1-3H3,(H,24,25)(H,19,21,22)/t19-;/m0./s1
InChIKeyBNGYFLCCYMNSEB-FYZYNONXSA-N
XLogP7.24
TPSA189.10 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 289162
3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-benzoic acid
CID 14801660
3-[[4-Carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 44289223
4-[[4-Carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 44289224
1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293815
2-Butyl-3-{4-[2-(2-carboxy-pyrrol-1-yl)-3-phenyl-propionylamino]-benzyl}-5-pyrrol-1-yl-3H-imidazole-4-carboxylic acid
CID 44293818
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 44362619
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
CID 90670659
4-[2-Oxo-8-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847807
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid (CID 157401994) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCC[C@H]4CO)cc3)n2)n1C(C)C.Cc1ncc(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)n1C(C)C.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BNGYFLCCYMNSEB-FYZYNONXSA-N. The full InChI is InChI=1S/C23H28N6O2.C18H19N5O2/c1-15(2)29-16(3)25-13-21(29)20-10-11-24-23(27-20)26-18-8-6-17(7-9-18)22(31)28-12-4-5-19(28)14-30;1-11(2)23-12(3)20-10-16(23)15-8-9-19-18(22-15)21-14-6-4-13(5-7-14)17(24)25/h6-11,13,15,19,30H,4-5,12,14H2,1-3H3,(H,24,26,27);4-11H,1-3H3,(H,24,25)(H,19,21,22)/t19-;/m0./s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 757.90 g/mol, XLogP of 7.24, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 157401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).