1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea

C24H28FN5O — CID 71735096

IUPAC1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NC4CCCCCC4)c3)cc2cn1
InChIInChI=1S/C24H28FN5O/c1-15-19(11-17-14-27-23(26-2)13-21(17)28-15)16-9-10-20(25)22(12-16)30-24(31)29-18-7-5-3-4-6-8-18/h9-14,18H,3-8H2,1-2H3,(H,26,27)(H2,29,30,31)
InChIKeyWHQPVGMQRILBDT-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.63
Rot. Bonds4

About 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea

1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 71735096) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID71735096
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NC4CCCCCC4)c3)cc2cn1
InChIInChI=1S/C24H28FN5O/c1-15-19(11-17-14-27-23(26-2)13-21(17)28-15)16-9-10-20(25)22(12-16)30-24(31)29-18-7-5-3-4-6-8-18/h9-14,18H,3-8H2,1-2H3,(H,26,27)(H2,29,30,31)
InChIKeyWHQPVGMQRILBDT-UHFFFAOYSA-N
XLogP5.63
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea?
The IUPAC name of 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea (CID 71735096) is 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea is CNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NC4CCCCCC4)c3)cc2cn1.
What is the InChIKey of 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is WHQPVGMQRILBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-15-19(11-17-14-27-23(26-2)13-21(17)28-15)16-9-10-20(25)22(12-16)30-24(31)29-18-7-5-3-4-6-8-18/h9-14,18H,3-8H2,1-2H3,(H,26,27)(H2,29,30,31).
What are the key properties of 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea?
1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 421.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 71735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).