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

C27H35Cl2N7O — CID 5330144

IUPAC1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea
SMILESCN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIInChI=1S/C27H35Cl2N7O/c1-27(2,3)34-26(37)33-25-19(24-20(28)7-5-8-21(24)29)15-18-17-31-23(16-22(18)32-25)30-9-6-10-36-13-11-35(4)12-14-36/h5,7-8,15-17H,6,9-14H2,1-4H3,(H,30,31)(H2,32,33,34,37)
InChIKeyTWGNTRGLYZCJJT-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.57
Rot. Bonds7

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

1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea (PubChem CID 5330144) has the molecular formula C27H35Cl2N7O and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea
PubChem CID5330144
Molecular FormulaC27H35Cl2N7O
Molecular Weight544.53 g/mol
Exact Mass543.23
IUPAC Name1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea
SMILESCN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIInChI=1S/C27H35Cl2N7O/c1-27(2,3)34-26(37)33-25-19(24-20(28)7-5-8-21(24)29)15-18-17-31-23(16-22(18)32-25)30-9-6-10-36-13-11-35(4)12-14-36/h5,7-8,15-17H,6,9-14H2,1-4H3,(H,30,31)(H2,32,33,34,37)
InChIKeyTWGNTRGLYZCJJT-UHFFFAOYSA-N
XLogP5.57
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea (CID 5330144) is 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea is CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1.
What is the InChIKey of 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea?
The InChIKey is TWGNTRGLYZCJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N7O/c1-27(2,3)34-26(37)33-25-19(24-20(28)7-5-8-21(24)29)15-18-17-31-23(16-22(18)32-25)30-9-6-10-36-13-11-35(4)12-14-36/h5,7-8,15-17H,6,9-14H2,1-4H3,(H,30,31)(H2,32,33,34,37).
What are the key properties of 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea has a molecular weight of 544.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).