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

C27H38N6O — CID 5330141

IUPAC1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea
SMILESCCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIInChI=1S/C27H38N6O/c1-6-33(7-2)16-12-11-15-28-24-18-23-21(19-29-24)17-22(20-13-9-8-10-14-20)25(30-23)31-26(34)32-27(3,4)5/h8-10,13-14,17-19H,6-7,11-12,15-16H2,1-5H3,(H,28,29)(H2,30,31,32,34)
InChIKeyGMRQZYNUHURXII-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.75
Rot. Bonds10

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

1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea (PubChem CID 5330141) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea
PubChem CID5330141
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea
SMILESCCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIInChI=1S/C27H38N6O/c1-6-33(7-2)16-12-11-15-28-24-18-23-21(19-29-24)17-22(20-13-9-8-10-14-20)25(30-23)31-26(34)32-27(3,4)5/h8-10,13-14,17-19H,6-7,11-12,15-16H2,1-5H3,(H,28,29)(H2,30,31,32,34)
InChIKeyGMRQZYNUHURXII-UHFFFAOYSA-N
XLogP5.75
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.75
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-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea (CID 5330141) is 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea is CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1.
What is the InChIKey of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
The InChIKey is GMRQZYNUHURXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-6-33(7-2)16-12-11-15-28-24-18-23-21(19-29-24)17-22(20-13-9-8-10-14-20)25(30-23)31-26(34)32-27(3,4)5/h8-10,13-14,17-19H,6-7,11-12,15-16H2,1-5H3,(H,28,29)(H2,30,31,32,34).
What are the key properties of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea has a molecular weight of 462.64 g/mol, XLogP of 5.75, 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-[7-[4-(diethylamino)butylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).