1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea

C29H32Cl2N8O2 — CID 5328170

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C29H32Cl2N8O2/c1-38-12-14-39(15-13-38)11-5-10-32-28-33-18-19-16-22(25-23(30)8-4-9-24(25)31)27(35-26(19)36-28)37-29(40)34-20-6-3-7-21(17-20)41-2/h3-4,6-9,16-18H,5,10-15H2,1-2H3,(H3,32,33,34,35,36,37,40)
InChIKeyMEYPNOVFXMUEAG-UHFFFAOYSA-N
MW595.54 g/mol
LogP5.70
Rot. Bonds9

About 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea (PubChem CID 5328170) has the molecular formula C29H32Cl2N8O2 and a molecular weight of 595.54 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea
PubChem CID5328170
Molecular FormulaC29H32Cl2N8O2
Molecular Weight595.54 g/mol
Exact Mass594.20
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C29H32Cl2N8O2/c1-38-12-14-39(15-13-38)11-5-10-32-28-33-18-19-16-22(25-23(30)8-4-9-24(25)31)27(35-26(19)36-28)37-29(40)34-20-6-3-7-21(17-20)41-2/h3-4,6-9,16-18H,5,10-15H2,1-2H3,(H3,32,33,34,35,36,37,40)
InChIKeyMEYPNOVFXMUEAG-UHFFFAOYSA-N
XLogP5.70
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea 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 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea (CID 5328170) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is MEYPNOVFXMUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N8O2/c1-38-12-14-39(15-13-38)11-5-10-32-28-33-18-19-16-22(25-23(30)8-4-9-24(25)31)27(35-26(19)36-28)37-29(40)34-20-6-3-7-21(17-20)41-2/h3-4,6-9,16-18H,5,10-15H2,1-2H3,(H3,32,33,34,35,36,37,40).
What are the key properties of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 595.54 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 5328170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).