ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C32H32N8 — CID 177349477

IUPACethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESCC.N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5ccncc5nc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C30H26N8.C2H6/c31-18-28-33-15-11-27(37-28)34-24-12-16-38(17-13-24)20-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)36-26-19-32-14-10-25(26)35-30;1-2/h1-11,14-15,19,24H,12-13,16-17,20H2,(H,33,34,37);1-2H3
InChIKeyFHXNMECGGBNGAF-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.12
Rot. Bonds6

About ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177349477) has the molecular formula C32H32N8 and a molecular weight of 528.66 g/mol. Its IUPAC name is ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Nameethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177349477
Molecular FormulaC32H32N8
Molecular Weight528.66 g/mol
Exact Mass528.27
IUPAC Nameethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESCC.N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5ccncc5nc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C30H26N8.C2H6/c31-18-28-33-15-11-27(37-28)34-24-12-16-38(17-13-24)20-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)36-26-19-32-14-10-25(26)35-30;1-2/h1-11,14-15,19,24H,12-13,16-17,20H2,(H,33,34,37);1-2H3
InChIKeyFHXNMECGGBNGAF-UHFFFAOYSA-N
XLogP6.12
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136718
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
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-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136782
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
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenylimidazo[1,2-a]pyrimidine-6-carboxamide
CID 177349502
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 177349753

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177349477) is ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is CC.N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5ccncc5nc4-c4ccccc4)cc3)CC2)n1.
What is the InChIKey of ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is FHXNMECGGBNGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8.C2H6/c31-18-28-33-15-11-27(37-28)34-24-12-16-38(17-13-24)20-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)36-26-19-32-14-10-25(26)35-30;1-2/h1-11,14-15,19,24H,12-13,16-17,20H2,(H,33,34,37);1-2H3.
What are the key properties of ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 528.66 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177349477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).