N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C29H30F3N7O3 — CID 118705806

IUPACN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C29H30F3N7O3/c1-19(40)18-35-28-34-6-5-25(37-28)39-8-7-33-26(39)14-20-3-2-4-23(13-20)36-27(41)21-15-22(29(30,31)32)17-24(16-21)38-9-11-42-12-10-38/h2-8,13,15-17,19,40H,9-12,14,18H2,1H3,(H,36,41)(H,34,35,37)/t19-/m0/s1
InChIKeyGOUOQSOFAJEGGZ-IBGZPJMESA-N
MW581.60 g/mol
LogP4.15
Rot. Bonds9

About N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 118705806) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
PubChem CID118705806
Molecular FormulaC29H30F3N7O3
Molecular Weight581.60 g/mol
Exact Mass581.24
IUPAC NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C29H30F3N7O3/c1-19(40)18-35-28-34-6-5-25(37-28)39-8-7-33-26(39)14-20-3-2-4-23(13-20)36-27(41)21-15-22(29(30,31)32)17-24(16-21)38-9-11-42-12-10-38/h2-8,13,15-17,19,40H,9-12,14,18H2,1H3,(H,36,41)(H,34,35,37)/t19-/m0/s1
InChIKeyGOUOQSOFAJEGGZ-IBGZPJMESA-N
XLogP4.15
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
Ddr-trk-1
CID 121231414
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-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
Aminopyrimidine amide, 13e
CID 16118605
Aminopyrimidine amide, 13c
CID 16118609
Aminopyrimidine amide, 13d
CID 16118739
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 118705806) is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The InChIKey is GOUOQSOFAJEGGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-19(40)18-35-28-34-6-5-25(37-28)39-8-7-33-26(39)14-20-3-2-4-23(13-20)36-27(41)21-15-22(29(30,31)32)17-24(16-21)38-9-11-42-12-10-38/h2-8,13,15-17,19,40H,9-12,14,18H2,1H3,(H,36,41)(H,34,35,37)/t19-/m0/s1.
What are the key properties of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 581.60 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118705806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).