1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea

C28H40N6O3 — CID 5330128

IUPAC1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea
SMILESCCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIInChI=1S/C28H40N6O3/c1-8-34(9-2)12-10-11-29-25-17-24-20(18-30-25)15-23(19-13-21(36-6)16-22(14-19)37-7)26(31-24)32-27(35)33-28(3,4)5/h13-18H,8-12H2,1-7H3,(H,29,30)(H2,31,32,33,35)
InChIKeySADVQUINRBCGFP-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.38
Rot. Bonds11

About 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea

1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330128) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea
PubChem CID5330128
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea
SMILESCCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIInChI=1S/C28H40N6O3/c1-8-34(9-2)12-10-11-29-25-17-24-20(18-30-25)15-23(19-13-21(36-6)16-22(14-19)37-7)26(31-24)32-27(35)33-28(3,4)5/h13-18H,8-12H2,1-7H3,(H,29,30)(H2,31,32,33,35)
InChIKeySADVQUINRBCGFP-UHFFFAOYSA-N
XLogP5.38
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.38
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-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea (CID 5330128) is 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea is CCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1.
What is the InChIKey of 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?
The InChIKey is SADVQUINRBCGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-8-34(9-2)12-10-11-29-25-17-24-20(18-30-25)15-23(19-13-21(36-6)16-22(14-19)37-7)26(31-24)32-27(35)33-28(3,4)5/h13-18H,8-12H2,1-7H3,(H,29,30)(H2,31,32,33,35).
What are the key properties of 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea has a molecular weight of 508.67 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[7-[3-(diethylamino)propylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).