2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine

C40H45N11O — CID 11672049

IUPAC2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6=NC(=C7C=CN(O)C=C7)N=N6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C40H45N11O/c1-47(2)20-21-48-22-24-50(25-23-48)40-41-27-34-26-35(30-6-4-3-5-7-30)36(42-37(34)44-40)31-10-8-29(9-11-31)28-49-16-12-32(13-17-49)38-43-39(46-45-38)33-14-18-51(52)19-15-33/h3-11,14-15,18-19,26-27,32,52H,12-13,16-17,20-25,28H2,1-2H3
InChIKeyGZIYZEYZVDCGCZ-UHFFFAOYSA-N
MW695.88 g/mol
LogP6.06
Rot. Bonds9

About 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 11672049) has the molecular formula C40H45N11O and a molecular weight of 695.88 g/mol. Its IUPAC name is 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID11672049
Molecular FormulaC40H45N11O
Molecular Weight695.88 g/mol
Exact Mass695.38
IUPAC Name2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6=NC(=C7C=CN(O)C=C7)N=N6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C40H45N11O/c1-47(2)20-21-48-22-24-50(25-23-48)40-41-27-34-26-35(30-6-4-3-5-7-30)36(42-37(34)44-40)31-10-8-29(9-11-31)28-49-16-12-32(13-17-49)38-43-39(46-45-38)33-14-18-51(52)19-15-33/h3-11,14-15,18-19,26-27,32,52H,12-13,16-17,20-25,28H2,1-2H3
InChIKeyGZIYZEYZVDCGCZ-UHFFFAOYSA-N
XLogP6.06
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

Tt-301
CID 54576073
2-{5-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}pyridine
CID 9829528
6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile
CID 11504922
2-(5-{1-[(4-{2-methoxy-6-phenylpyrido[2,3-d]pyrimidin-7-yl}phenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)pyridine
CID 11577612
[3-(4-Methylpiperazin-1-yl)propyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 11585287
N-methyl-6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 11664023
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-ylquinazoline
CID 820817
N-(6-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}hexyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644778
N-(7-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}heptyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644779
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
4,6-Dimethyl-N'-(3-Pyridin-2-Ylisoquinolin-1-Yl)pyrimidine-2-Carboximidamide
CID 44363627

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 11672049) is 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6=NC(=C7C=CN(O)C=C7)N=N6)CC5)cc4)nc3n2)CC1.
What is the InChIKey of 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is GZIYZEYZVDCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11O/c1-47(2)20-21-48-22-24-50(25-23-48)40-41-27-34-26-35(30-6-4-3-5-7-30)36(42-37(34)44-40)31-10-8-29(9-11-31)28-49-16-12-32(13-17-49)38-43-39(46-45-38)33-14-18-51(52)19-15-33/h3-11,14-15,18-19,26-27,32,52H,12-13,16-17,20-25,28H2,1-2H3.
What are the key properties of 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 695.88 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[[4-[5-(1-hydroxy-4-pyridinylidene)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 11672049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).