1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea

C27H36Cl2N6O — CID 5330147

IUPAC1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea
SMILESCCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIInChI=1S/C27H36Cl2N6O/c1-6-35(7-2)14-9-8-13-30-23-16-22-18(17-31-23)15-19(24-20(28)11-10-12-21(24)29)25(32-22)33-26(36)34-27(3,4)5/h10-12,15-17H,6-9,13-14H2,1-5H3,(H,30,31)(H2,32,33,34,36)
InChIKeyWLFMHNCEKPWCEA-UHFFFAOYSA-N
MW531.53 g/mol
LogP7.06
Rot. Bonds10

About 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea

1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea (PubChem CID 5330147) has the molecular formula C27H36Cl2N6O and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea
PubChem CID5330147
Molecular FormulaC27H36Cl2N6O
Molecular Weight531.53 g/mol
Exact Mass530.23
IUPAC Name1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea
SMILESCCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIInChI=1S/C27H36Cl2N6O/c1-6-35(7-2)14-9-8-13-30-23-16-22-18(17-31-23)15-19(24-20(28)11-10-12-21(24)29)25(32-22)33-26(36)34-27(3,4)5/h10-12,15-17H,6-9,13-14H2,1-5H3,(H,30,31)(H2,32,33,34,36)
InChIKeyWLFMHNCEKPWCEA-UHFFFAOYSA-N
XLogP7.06
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea (CID 5330147) is 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea is CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1.
What is the InChIKey of 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea?
The InChIKey is WLFMHNCEKPWCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N6O/c1-6-35(7-2)14-9-8-13-30-23-16-22-18(17-31-23)15-19(24-20(28)11-10-12-21(24)29)25(32-22)33-26(36)34-27(3,4)5/h10-12,15-17H,6-9,13-14H2,1-5H3,(H,30,31)(H2,32,33,34,36).
What are the key properties of 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea has a molecular weight of 531.53 g/mol, XLogP of 7.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).