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

C25H32Cl2N8O — CID 5328155

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H32Cl2N8O/c1-16(2)30-25(36)33-23-18(21-19(26)6-4-7-20(21)27)14-17-15-29-24(32-22(17)31-23)28-8-5-9-35-12-10-34(3)11-13-35/h4,6-7,14-16H,5,8-13H2,1-3H3,(H3,28,29,30,31,32,33,36)
InChIKeyMEGWJRRCEUYDCB-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.58
Rot. Bonds8

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea (PubChem CID 5328155) has the molecular formula C25H32Cl2N8O and a molecular weight of 531.49 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-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea
PubChem CID5328155
Molecular FormulaC25H32Cl2N8O
Molecular Weight531.49 g/mol
Exact Mass530.21
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H32Cl2N8O/c1-16(2)30-25(36)33-23-18(21-19(26)6-4-7-20(21)27)14-17-15-29-24(32-22(17)31-23)28-8-5-9-35-12-10-34(3)11-13-35/h4,6-7,14-16H,5,8-13H2,1-3H3,(H3,28,29,30,31,32,33,36)
InChIKeyMEGWJRRCEUYDCB-UHFFFAOYSA-N
XLogP4.58
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.58
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-propan-2-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-propan-2-ylurea (CID 5328155) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-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-propan-2-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-propan-2-ylurea is CC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl.
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-propan-2-ylurea?
The InChIKey is MEGWJRRCEUYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N8O/c1-16(2)30-25(36)33-23-18(21-19(26)6-4-7-20(21)27)14-17-15-29-24(32-22(17)31-23)28-8-5-9-35-12-10-34(3)11-13-35/h4,6-7,14-16H,5,8-13H2,1-3H3,(H3,28,29,30,31,32,33,36).
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-propan-2-ylurea?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea has a molecular weight of 531.49 g/mol, XLogP of 4.58, 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-propan-2-ylurea is sourced from PubChem (CID 5328155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).