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

C28H29Cl3N8O — CID 5328164

IUPAC1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)cc4)nc3n2)CC1
InChIInChI=1S/C28H29Cl3N8O/c1-38-12-14-39(15-13-38)11-3-10-32-27-33-17-18-16-21(24-22(30)4-2-5-23(24)31)26(35-25(18)36-27)37-28(40)34-20-8-6-19(29)7-9-20/h2,4-9,16-17H,3,10-15H2,1H3,(H3,32,33,34,35,36,37,40)
InChIKeyJEPFUEYLCGNLKG-UHFFFAOYSA-N
MW599.95 g/mol
LogP6.35
Rot. Bonds8

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

1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328164) has the molecular formula C28H29Cl3N8O and a molecular weight of 599.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328164
Molecular FormulaC28H29Cl3N8O
Molecular Weight599.95 g/mol
Exact Mass598.15
IUPAC Name1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)cc4)nc3n2)CC1
InChIInChI=1S/C28H29Cl3N8O/c1-38-12-14-39(15-13-38)11-3-10-32-27-33-17-18-16-21(24-22(30)4-2-5-23(24)31)26(35-25(18)36-27)37-28(40)34-20-8-6-19(29)7-9-20/h2,4-9,16-17H,3,10-15H2,1H3,(H3,32,33,34,35,36,37,40)
InChIKeyJEPFUEYLCGNLKG-UHFFFAOYSA-N
XLogP6.35
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.95
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328164) is 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)cc4)nc3n2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is JEPFUEYLCGNLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N8O/c1-38-12-14-39(15-13-38)11-3-10-32-27-33-17-18-16-21(24-22(30)4-2-5-23(24)31)26(35-25(18)36-27)37-28(40)34-20-8-6-19(29)7-9-20/h2,4-9,16-17H,3,10-15H2,1H3,(H3,32,33,34,35,36,37,40).
What are the key properties of 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 599.95 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).