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

C32H32Cl2N8O — CID 5328172

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)nc3n2)CC1
InChIInChI=1S/C32H32Cl2N8O/c1-41-15-17-42(18-16-41)14-6-13-35-31-36-20-22-19-24(28-25(33)10-5-11-26(28)34)30(38-29(22)39-31)40-32(43)37-27-12-4-8-21-7-2-3-9-23(21)27/h2-5,7-12,19-20H,6,13-18H2,1H3,(H3,35,36,37,38,39,40,43)
InChIKeyODSISTOLPDZKMR-UHFFFAOYSA-N
MW615.57 g/mol
LogP6.85
Rot. Bonds8

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea (PubChem CID 5328172) has the molecular formula C32H32Cl2N8O and a molecular weight of 615.57 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-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea
PubChem CID5328172
Molecular FormulaC32H32Cl2N8O
Molecular Weight615.57 g/mol
Exact Mass614.21
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)nc3n2)CC1
InChIInChI=1S/C32H32Cl2N8O/c1-41-15-17-42(18-16-41)14-6-13-35-31-36-20-22-19-24(28-25(33)10-5-11-26(28)34)30(38-29(22)39-31)40-32(43)37-27-12-4-8-21-7-2-3-9-23(21)27/h2-5,7-12,19-20H,6,13-18H2,1H3,(H3,35,36,37,38,39,40,43)
InChIKeyODSISTOLPDZKMR-UHFFFAOYSA-N
XLogP6.85
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 56.85
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-naphthalen-1-ylurea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea (CID 5328172) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea.
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-naphthalen-1-ylurea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)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-naphthalen-1-ylurea?
The InChIKey is ODSISTOLPDZKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N8O/c1-41-15-17-42(18-16-41)14-6-13-35-31-36-20-22-19-24(28-25(33)10-5-11-26(28)34)30(38-29(22)39-31)40-32(43)37-27-12-4-8-21-7-2-3-9-23(21)27/h2-5,7-12,19-20H,6,13-18H2,1H3,(H3,35,36,37,38,39,40,43).
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-naphthalen-1-ylurea?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-naphthalen-1-ylurea has a molecular weight of 615.57 g/mol, XLogP of 6.85, 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-naphthalen-1-ylurea is sourced from PubChem (CID 5328172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).