2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

C21H23ClN6O2 — CID 146494058

IUPAC2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CCC1(Cc2ccccc2)CN(c2nc(Cl)nc3c2CCNC3)CCN1C(=O)O
InChIInChI=1S/C21H23ClN6O2/c22-19-25-17-13-24-9-6-16(17)18(26-19)27-10-11-28(20(29)30)21(14-27,7-8-23)12-15-4-2-1-3-5-15/h1-5,24H,6-7,9-14H2,(H,29,30)
InChIKeyLKMXOETUZRMGCK-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.47
Rot. Bonds4

About 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 146494058) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID146494058
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CCC1(Cc2ccccc2)CN(c2nc(Cl)nc3c2CCNC3)CCN1C(=O)O
InChIInChI=1S/C21H23ClN6O2/c22-19-25-17-13-24-9-6-16(17)18(26-19)27-10-11-28(20(29)30)21(14-27,7-8-23)12-15-4-2-1-3-5-15/h1-5,24H,6-7,9-14H2,(H,29,30)
InChIKeyLKMXOETUZRMGCK-UHFFFAOYSA-N
XLogP2.47
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid 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

(2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175095126
(2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175104732
4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101729
tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate
CID 156693156
tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156693158
2-chloro-4-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101759
2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743002
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114742936
4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 155124592
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 155124616

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 146494058) is 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CCC1(Cc2ccccc2)CN(c2nc(Cl)nc3c2CCNC3)CCN1C(=O)O.
What is the InChIKey of 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is LKMXOETUZRMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c22-19-25-17-13-24-9-6-16(17)18(26-19)27-10-11-28(20(29)30)21(14-27,7-8-23)12-15-4-2-1-3-5-15/h1-5,24H,6-7,9-14H2,(H,29,30).
What are the key properties of 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 426.91 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 146494058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).