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

C28H30Cl2N8O — CID 5328163

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)CC1
InChIInChI=1S/C28H30Cl2N8O/c1-37-13-15-38(16-14-37)12-6-11-31-27-32-18-19-17-21(24-22(29)9-5-10-23(24)30)26(34-25(19)35-27)36-28(39)33-20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H3,31,32,33,34,35,36,39)
InChIKeyQEXJMEVOCZLJQX-UHFFFAOYSA-N
MW565.51 g/mol
LogP5.69
Rot. Bonds8

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (PubChem CID 5328163) has the molecular formula C28H30Cl2N8O and a molecular weight of 565.51 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-phenylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
PubChem CID5328163
Molecular FormulaC28H30Cl2N8O
Molecular Weight565.51 g/mol
Exact Mass564.19
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)CC1
InChIInChI=1S/C28H30Cl2N8O/c1-37-13-15-38(16-14-37)12-6-11-31-27-32-18-19-17-21(24-22(29)9-5-10-23(24)30)26(34-25(19)35-27)36-28(39)33-20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H3,31,32,33,34,35,36,39)
InChIKeyQEXJMEVOCZLJQX-UHFFFAOYSA-N
XLogP5.69
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.69
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-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (CID 5328163) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.
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-phenylurea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)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-phenylurea?
The InChIKey is QEXJMEVOCZLJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N8O/c1-37-13-15-38(16-14-37)12-6-11-31-27-32-18-19-17-21(24-22(29)9-5-10-23(24)30)26(34-25(19)35-27)36-28(39)33-20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H3,31,32,33,34,35,36,39).
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-phenylurea?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea has a molecular weight of 565.51 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylurea is sourced from PubChem (CID 5328163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).