1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride

C26H35ClFN5O — CID 118006036

IUPAC1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NC(C)(C)CC(C)(C)C)c(F)cc3C)cc2cn1.Cl
InChIInChI=1S/C26H34FN5O.ClH/c1-15-9-20(27)22(31-24(33)32-26(6,7)14-25(3,4)5)11-18(15)19-10-17-13-29-23(28-8)12-21(17)30-16(19)2;/h9-13H,14H2,1-8H3,(H,28,29)(H2,31,32,33);1H
InChIKeyFMPBJPNXZBDCLT-UHFFFAOYSA-N
MW488.05 g/mol
LogP6.85
Rot. Bonds5

About 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride

1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride (PubChem CID 118006036) has the molecular formula C26H35ClFN5O and a molecular weight of 488.05 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride
PubChem CID118006036
Molecular FormulaC26H35ClFN5O
Molecular Weight488.05 g/mol
Exact Mass487.25
IUPAC Name1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NC(C)(C)CC(C)(C)C)c(F)cc3C)cc2cn1.Cl
InChIInChI=1S/C26H34FN5O.ClH/c1-15-9-20(27)22(31-24(33)32-26(6,7)14-25(3,4)5)11-18(15)19-10-17-13-29-23(28-8)12-21(17)30-16(19)2;/h9-13H,14H2,1-8H3,(H,28,29)(H2,31,32,33);1H
InChIKeyFMPBJPNXZBDCLT-UHFFFAOYSA-N
XLogP6.85
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride?
The IUPAC name of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride (CID 118006036) is 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride is CNc1cc2nc(C)c(-c3cc(NC(=O)NC(C)(C)CC(C)(C)C)c(F)cc3C)cc2cn1.Cl.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride?
The InChIKey is FMPBJPNXZBDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O.ClH/c1-15-9-20(27)22(31-24(33)32-26(6,7)14-25(3,4)5)11-18(15)19-10-17-13-29-23(28-8)12-21(17)30-16(19)2;/h9-13H,14H2,1-8H3,(H,28,29)(H2,31,32,33);1H.
What are the key properties of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride?
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride has a molecular weight of 488.05 g/mol, XLogP of 6.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2,4,4-trimethylpentan-2-yl)urea;hydrochloride is sourced from PubChem (CID 118006036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).