4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C32H27N9 — CID 177349509

IUPAC4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5c(ccc6ncnc65)[nH]c4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C32H27N9/c33-18-28-34-15-12-27(39-28)37-24-13-16-41(17-14-24)19-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)38-26-11-10-25-31(32(26)40-30)36-20-35-25/h1-12,15,20,24,38H,13-14,16-17,19H2,(H,34,37,39)
InChIKeyCUBBQVUBOGWNBF-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.58
Rot. Bonds6

About 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177349509) has the molecular formula C32H27N9 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177349509
Molecular FormulaC32H27N9
Molecular Weight537.63 g/mol
Exact Mass537.24
IUPAC Name4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5c(ccc6ncnc65)[nH]c4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C32H27N9/c33-18-28-34-15-12-27(39-28)37-24-13-16-41(17-14-24)19-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)38-26-11-10-25-31(32(26)40-30)36-20-35-25/h1-12,15,20,24,38H,13-14,16-17,19H2,(H,34,37,39)
InChIKeyCUBBQVUBOGWNBF-UHFFFAOYSA-N
XLogP5.58
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

4-[[1-[[4-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349477
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136950
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-7-phenyl-1,5-naphthyridine-2-carboxamide
CID 177349514
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide
CID 177349943
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide
CID 177349725
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
4-[[1-[[4-(5-phenyl-9-oxa-3,6,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136856
methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate
CID 177349610
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenylimidazo[1,2-a]pyrimidine-6-carboxamide
CID 177349502
4-[[1-[[4-(13-oxo-4-phenyl-2,3,6,12-tetrazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraen-5-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349540

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177349509) is 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5c(ccc6ncnc65)[nH]c4-c4ccccc4)cc3)CC2)n1.
What is the InChIKey of 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is CUBBQVUBOGWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9/c33-18-28-34-15-12-27(39-28)37-24-13-16-41(17-14-24)19-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)38-26-11-10-25-31(32(26)40-30)36-20-35-25/h1-12,15,20,24,38H,13-14,16-17,19H2,(H,34,37,39).
What are the key properties of 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 537.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177349509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).