N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide

C30H28N6O2 — CID 118705799

IUPACN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n1
InChIInChI=1S/C30H28N6O2/c1-21(37)20-33-30-32-15-14-27(35-30)36-17-16-31-28(36)19-22-6-5-9-26(18-22)34-29(38)25-12-10-24(11-13-25)23-7-3-2-4-8-23/h2-18,21,37H,19-20H2,1H3,(H,34,38)(H,32,33,35)/t21-/m0/s1
InChIKeyWFKJEMGDHBKPJO-NRFANRHFSA-N
MW504.59 g/mol
LogP4.97
Rot. Bonds9

About N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide

N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide (PubChem CID 118705799) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide
PubChem CID118705799
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n1
InChIInChI=1S/C30H28N6O2/c1-21(37)20-33-30-32-15-14-27(35-30)36-17-16-31-28(36)19-22-6-5-9-26(18-22)34-29(38)25-12-10-24(11-13-25)23-7-3-2-4-8-23/h2-18,21,37H,19-20H2,1H3,(H,34,38)(H,32,33,35)/t21-/m0/s1
InChIKeyWFKJEMGDHBKPJO-NRFANRHFSA-N
XLogP4.97
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Nilotinib Hydrochloride Monohydrate
CID 16757572
4-(tert-Butyl)-N-(3-(8-(phenylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)benzamide
CID 11397050
N-{3-[4-(3-Azido-phenyl)-5-pyridin-4-yl-imidazol-1-yl]-propyl}-4-iodo-benzamide
CID 44404442
N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 24788668
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51038499
Nilotinib hydrochloride dihydrate
CID 67323320
4-[4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]-N,N-dimethylbenzamide
CID 3235310
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-tert-butylbenzamide
CID 145973554
4-[8-amino-3-[(3R,6S)-1-[(2S)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162666248
4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162675010
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)benzamide
CID 5221932
N-[3-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 875011

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]-4-phenylbenzamide?
The IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide (CID 118705799) is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n1.
What is the InChIKey of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide?
The InChIKey is WFKJEMGDHBKPJO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-21(37)20-33-30-32-15-14-27(35-30)36-17-16-31-28(36)19-22-6-5-9-26(18-22)34-29(38)25-12-10-24(11-13-25)23-7-3-2-4-8-23/h2-18,21,37H,19-20H2,1H3,(H,34,38)(H,32,33,35)/t21-/m0/s1.
What are the key properties of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide?
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-phenylbenzamide has a molecular weight of 504.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-phenylbenzamide is sourced from PubChem (CID 118705799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).