methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate

C33H30N8O2 — CID 177349610

IUPACmethyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)nc2c1N
InChIInChI=1S/C33H30N8O2/c1-43-33(42)32-29(35)31-24(19-37-32)17-26(22-5-3-2-4-6-22)30(40-31)23-9-7-21(8-10-23)20-41-15-12-25(13-16-41)38-27-11-14-36-28(18-34)39-27/h2-11,14,17,19,25H,12-13,15-16,20,35H2,1H3,(H,36,38,39)
InChIKeyQBIYNLTWLPQBAI-UHFFFAOYSA-N
MW570.66 g/mol
LogP5.07
Rot. Bonds7

About methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate

methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate (PubChem CID 177349610) has the molecular formula C33H30N8O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate
PubChem CID177349610
Molecular FormulaC33H30N8O2
Molecular Weight570.66 g/mol
Exact Mass570.25
IUPAC Namemethyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)nc2c1N
InChIInChI=1S/C33H30N8O2/c1-43-33(42)32-29(35)31-24(19-37-32)17-26(22-5-3-2-4-6-22)30(40-31)23-9-7-21(8-10-23)20-41-15-12-25(13-16-41)38-27-11-14-36-28(18-34)39-27/h2-11,14,17,19,25H,12-13,15-16,20,35H2,1H3,(H,36,38,39)
InChIKeyQBIYNLTWLPQBAI-UHFFFAOYSA-N
XLogP5.07
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate with MolForge

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Related Compounds

7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 177349753
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-7-phenyl-1,5-naphthyridine-2-carboxamide
CID 177349514
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
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
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-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
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
4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136720

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate?
The IUPAC name of 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) is methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate is COC(=O)c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)nc2c1N.
What is the InChIKey of methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate?
The InChIKey is QBIYNLTWLPQBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O2/c1-43-33(42)32-29(35)31-24(19-37-32)17-26(22-5-3-2-4-6-22)30(40-31)23-9-7-21(8-10-23)20-41-15-12-25(13-16-41)38-27-11-14-36-28(18-34)39-27/h2-11,14,17,19,25H,12-13,15-16,20,35H2,1H3,(H,36,38,39).
What are the key properties of methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate?
methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate has a molecular weight of 570.66 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 177349610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).