N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide

C29H29F3N8O2 — CID 11585046

IUPACN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C29H29F3N8O2/c1-18-2-4-21(37-27(41)19-3-7-24(22(14-19)29(30,31)32)39-10-12-42-13-11-39)15-23(18)38-28-33-8-9-40(28)26-16-25(34-17-35-26)36-20-5-6-20/h2-4,7-9,14-17,20H,5-6,10-13H2,1H3,(H,33,38)(H,37,41)(H,34,35,36)
InChIKeyABGKQFIILHHCPL-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.40
Rot. Bonds8

About N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 11585046) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID11585046
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C29H29F3N8O2/c1-18-2-4-21(37-27(41)19-3-7-24(22(14-19)29(30,31)32)39-10-12-42-13-11-39)15-23(18)38-28-33-8-9-40(28)26-16-25(34-17-35-26)36-20-5-6-20/h2-4,7-9,14-17,20H,5-6,10-13H2,1H3,(H,33,38)(H,37,41)(H,34,35,36)
InChIKeyABGKQFIILHHCPL-UHFFFAOYSA-N
XLogP5.40
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Nilotinib
CID 644241
Bafetinib
CID 11387605
Radotinib
CID 16063245
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
Type II inhibitor, 2
CID 11518032
Aminopyrimidine amide, 13e
CID 16118605
Aminopyrimidine amide, 13c
CID 16118609
Lyn-IN-1
CID 24853523
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 11585046) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1.
What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is ABGKQFIILHHCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-18-2-4-21(37-27(41)19-3-7-24(22(14-19)29(30,31)32)39-10-12-42-13-11-39)15-23(18)38-28-33-8-9-40(28)26-16-25(34-17-35-26)36-20-5-6-20/h2-4,7-9,14-17,20H,5-6,10-13H2,1H3,(H,33,38)(H,37,41)(H,34,35,36).
What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 578.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).