5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C38H32F3N13O2 — CID 160960698

IUPAC5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-c3c(C)nc4ccc(F)cn34)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4cc([N+](=O)[O-])ccc43)nc(N)c2F)cc1
InChIInChI=1S/C19H16F2N6.C19H16FN7O2/c1-10-3-6-13(7-4-10)24-18-15(21)17(22)25-19(26-18)16-11(2)23-14-8-5-12(20)9-27(14)16;1-10-3-5-12(6-4-10)23-18-16(20)17(21)24-19(25-18)26-11(2)22-14-9-13(27(28)29)7-8-15(14)26/h3-9H,1-2H3,(H3,22,24,25,26);3-9H,1-2H3,(H3,21,23,24,25)
InChIKeySWYWTEPBKNRPJU-UHFFFAOYSA-N
MW759.76 g/mol
LogP7.82
Rot. Bonds7

About 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 160960698) has the molecular formula C38H32F3N13O2 and a molecular weight of 759.76 g/mol. Its IUPAC name is 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID160960698
Molecular FormulaC38H32F3N13O2
Molecular Weight759.76 g/mol
Exact Mass759.28
IUPAC Name5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-c3c(C)nc4ccc(F)cn34)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4cc([N+](=O)[O-])ccc43)nc(N)c2F)cc1
InChIInChI=1S/C19H16F2N6.C19H16FN7O2/c1-10-3-6-13(7-4-10)24-18-15(21)17(22)25-19(26-18)16-11(2)23-14-8-5-12(20)9-27(14)16;1-10-3-5-12(6-4-10)23-18-16(20)17(21)24-19(25-18)26-11(2)22-14-9-13(27(28)29)7-8-15(14)26/h3-9H,1-2H3,(H3,22,24,25,26);3-9H,1-2H3,(H3,21,23,24,25)
InChIKeySWYWTEPBKNRPJU-UHFFFAOYSA-N
XLogP7.82
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.76
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

Abemaciclib
CID 46220502
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 54760955
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122657605
US10696678, Example 27
CID 122657629
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 129102611
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
CID 130196825
N6-[(4-Nitro)-phenyl]-9-benzyl-2-phenyladenine
CID 25104891

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 160960698) is 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(-c3c(C)nc4ccc(F)cn34)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4cc([N+](=O)[O-])ccc43)nc(N)c2F)cc1.
What is the InChIKey of 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is SWYWTEPBKNRPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6.C19H16FN7O2/c1-10-3-6-13(7-4-10)24-18-15(21)17(22)25-19(26-18)16-11(2)23-14-8-5-12(20)9-27(14)16;1-10-3-5-12(6-4-10)23-18-16(20)17(21)24-19(25-18)26-11(2)22-14-9-13(27(28)29)7-8-15(14)26/h3-9H,1-2H3,(H3,22,24,25,26);3-9H,1-2H3,(H3,21,23,24,25).
What are the key properties of 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 759.76 g/mol, XLogP of 7.82, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 160960698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).