methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate

C26H28N6O2 — CID 155344960

IUPACmethyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2
InChIInChI=1S/C26H28N6O2/c1-17-5-3-6-18-7-4-8-22(23(17)18)31-13-10-20-21(16-31)29-24(26(33)34-2)30-25(20)32-14-12-28-19(15-32)9-11-27/h3-8,19,28H,9-10,12-16H2,1-2H3
InChIKeyJTZBIQRJLIRVEA-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.98
Rot. Bonds4

About methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate

methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate (PubChem CID 155344960) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
PubChem CID155344960
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Namemethyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2
InChIInChI=1S/C26H28N6O2/c1-17-5-3-6-18-7-4-8-22(23(17)18)31-13-10-20-21(16-31)29-24(26(33)34-2)30-25(20)32-14-12-28-19(15-32)9-11-27/h3-8,19,28H,9-10,12-16H2,1-2H3
InChIKeyJTZBIQRJLIRVEA-UHFFFAOYSA-N
XLogP2.98
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 175177414
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-(pyridin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611228
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 163442818
tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 155727094
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156885522
2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155124649
8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 134325750
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611152
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 164519908
1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
CID 156693192
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138637988
2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 175271562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate (CID 155344960) is methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate is COC(=O)c1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2.
What is the InChIKey of methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
The InChIKey is JTZBIQRJLIRVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-5-3-6-18-7-4-8-22(23(17)18)31-13-10-20-21(16-31)29-24(26(33)34-2)30-25(20)32-14-12-28-19(15-32)9-11-27/h3-8,19,28H,9-10,12-16H2,1-2H3.
What are the key properties of methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 155344960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).