1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea

C29H40N6O4 — CID 5330129

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H40N6O4/c1-29(2,3)34-28(36)33-27-24(20-14-22(37-4)17-23(15-20)38-5)16-21-19-31-26(18-25(21)32-27)30-8-6-7-9-35-10-12-39-13-11-35/h14-19H,6-13H2,1-5H3,(H,30,31)(H2,32,33,34,36)
InChIKeyYEIRROBVFZDCIW-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.76
Rot. Bonds10

About 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330129) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea
PubChem CID5330129
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H40N6O4/c1-29(2,3)34-28(36)33-27-24(20-14-22(37-4)17-23(15-20)38-5)16-21-19-31-26(18-25(21)32-27)30-8-6-7-9-35-10-12-39-13-11-35/h14-19H,6-13H2,1-5H3,(H,30,31)(H2,32,33,34,36)
InChIKeyYEIRROBVFZDCIW-UHFFFAOYSA-N
XLogP4.76
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea (CID 5330129) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea?
The InChIKey is YEIRROBVFZDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-29(2,3)34-28(36)33-27-24(20-14-22(37-4)17-23(15-20)38-5)16-21-19-31-26(18-25(21)32-27)30-8-6-7-9-35-10-12-39-13-11-35/h14-19H,6-13H2,1-5H3,(H,30,31)(H2,32,33,34,36).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea has a molecular weight of 536.68 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylbutylamino)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).