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

C27H37N7O — CID 5330138

IUPAC1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea
SMILESCN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIInChI=1S/C27H37N7O/c1-27(2,3)32-26(35)31-25-22(20-9-6-5-7-10-20)17-21-19-29-24(18-23(21)30-25)28-11-8-12-34-15-13-33(4)14-16-34/h5-7,9-10,17-19H,8,11-16H2,1-4H3,(H,28,29)(H2,30,31,32,35)
InChIKeyYHWIDOWCIUQFLW-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.27
Rot. Bonds7

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

1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea (PubChem CID 5330138) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea
PubChem CID5330138
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea
SMILESCN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIInChI=1S/C27H37N7O/c1-27(2,3)32-26(35)31-25-22(20-9-6-5-7-10-20)17-21-19-29-24(18-23(21)30-25)28-11-8-12-34-15-13-33(4)14-16-34/h5-7,9-10,17-19H,8,11-16H2,1-4H3,(H,28,29)(H2,30,31,32,35)
InChIKeyYHWIDOWCIUQFLW-UHFFFAOYSA-N
XLogP4.27
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.27
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-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea (CID 5330138) is 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea is CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1.
What is the InChIKey of 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
The InChIKey is YHWIDOWCIUQFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O/c1-27(2,3)32-26(35)31-25-22(20-9-6-5-7-10-20)17-21-19-29-24(18-23(21)30-25)28-11-8-12-34-15-13-33(4)14-16-34/h5-7,9-10,17-19H,8,11-16H2,1-4H3,(H,28,29)(H2,30,31,32,35).
What are the key properties of 1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea has a molecular weight of 475.64 g/mol, XLogP of 4.27, 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-[7-[3-(4-methylpiperazin-1-yl)propylamino]-3-phenyl-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).