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

C29H32Cl2N8O2 — CID 5328171

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C29H32Cl2N8O2/c1-38-13-15-39(16-14-38)12-4-11-32-28-33-18-19-17-22(25-23(30)5-3-6-24(25)31)27(35-26(19)36-28)37-29(40)34-20-7-9-21(41-2)10-8-20/h3,5-10,17-18H,4,11-16H2,1-2H3,(H3,32,33,34,35,36,37,40)
InChIKeyLVEXBQONPVYXPA-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-(4-methoxyphenyl)urea

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)urea (PubChem CID 5328171) 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-(4-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-(4-methoxyphenyl)urea
PubChem CID5328171
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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C29H32Cl2N8O2/c1-38-13-15-39(16-14-38)12-4-11-32-28-33-18-19-17-22(25-23(30)5-3-6-24(25)31)27(35-26(19)36-28)37-29(40)34-20-7-9-21(41-2)10-8-20/h3,5-10,17-18H,4,11-16H2,1-2H3,(H3,32,33,34,35,36,37,40)
InChIKeyLVEXBQONPVYXPA-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'}

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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-(4-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-(4-methoxyphenyl)urea (CID 5328171) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-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-(4-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-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1.
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-(4-methoxyphenyl)urea?
The InChIKey is LVEXBQONPVYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N8O2/c1-38-13-15-39(16-14-38)12-4-11-32-28-33-18-19-17-22(25-23(30)5-3-6-24(25)31)27(35-26(19)36-28)37-29(40)34-20-7-9-21(41-2)10-8-20/h3,5-10,17-18H,4,11-16H2,1-2H3,(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-(4-methoxyphenyl)urea?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-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-(4-methoxyphenyl)urea is sourced from PubChem (CID 5328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).