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

C30H42Cl2N8O — CID 5328156

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea
SMILESCCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C30H42Cl2N8O/c1-3-4-5-6-7-8-13-34-30(41)38-28-23(26-24(31)11-9-12-25(26)32)20-22-21-35-29(37-27(22)36-28)33-14-10-15-40-18-16-39(2)17-19-40/h9,11-12,20-21H,3-8,10,13-19H2,1-2H3,(H3,33,34,35,36,37,38,41)
InChIKeyBGVUHUGORDBBDW-UHFFFAOYSA-N
MW601.63 g/mol
LogP6.53
Rot. Bonds14

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea (PubChem CID 5328156) has the molecular formula C30H42Cl2N8O and a molecular weight of 601.63 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-octylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea
PubChem CID5328156
Molecular FormulaC30H42Cl2N8O
Molecular Weight601.63 g/mol
Exact Mass600.29
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea
SMILESCCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C30H42Cl2N8O/c1-3-4-5-6-7-8-13-34-30(41)38-28-23(26-24(31)11-9-12-25(26)32)20-22-21-35-29(37-27(22)36-28)33-14-10-15-40-18-16-39(2)17-19-40/h9,11-12,20-21H,3-8,10,13-19H2,1-2H3,(H3,33,34,35,36,37,38,41)
InChIKeyBGVUHUGORDBBDW-UHFFFAOYSA-N
XLogP6.53
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 56.53
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-octylurea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea (CID 5328156) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea.
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-octylurea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea is CCCCCCCCNC(=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-octylurea?
The InChIKey is BGVUHUGORDBBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Cl2N8O/c1-3-4-5-6-7-8-13-34-30(41)38-28-23(26-24(31)11-9-12-25(26)32)20-22-21-35-29(37-27(22)36-28)33-14-10-15-40-18-16-39(2)17-19-40/h9,11-12,20-21H,3-8,10,13-19H2,1-2H3,(H3,33,34,35,36,37,38,41).
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-octylurea?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-octylurea has a molecular weight of 601.63 g/mol, XLogP of 6.53, 14 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-octylurea is sourced from PubChem (CID 5328156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).