6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C25H32ClN7O2 — CID 135180258

IUPAC6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cccc(-c2cc3cnc(NC4CCOC4)nc3c(NCCN3CCN(C)CC3)n2)c1Cl
InChIInChI=1S/C25H32ClN7O2/c1-32-9-11-33(12-10-32)8-7-27-24-23-17(15-28-25(31-23)29-18-6-13-35-16-18)14-20(30-24)19-4-3-5-21(34-2)22(19)26/h3-5,14-15,18H,6-13,16H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyWPVAKCKQBZZPFA-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.21
Rot. Bonds8

About 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180258) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180258
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cccc(-c2cc3cnc(NC4CCOC4)nc3c(NCCN3CCN(C)CC3)n2)c1Cl
InChIInChI=1S/C25H32ClN7O2/c1-32-9-11-33(12-10-32)8-7-27-24-23-17(15-28-25(31-23)29-18-6-13-35-16-18)14-20(30-24)19-4-3-5-21(34-2)22(19)26/h3-5,14-15,18H,6-13,16H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyWPVAKCKQBZZPFA-UHFFFAOYSA-N
XLogP3.21
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180258) is 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cccc(-c2cc3cnc(NC4CCOC4)nc3c(NCCN3CCN(C)CC3)n2)c1Cl.
What is the InChIKey of 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is WPVAKCKQBZZPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2/c1-32-9-11-33(12-10-32)8-7-27-24-23-17(15-28-25(31-23)29-18-6-13-35-16-18)14-20(30-24)19-4-3-5-21(34-2)22(19)26/h3-5,14-15,18H,6-13,16H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 498.03 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).