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

C23H26ClF2N5O — CID 118005880

IUPAC1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NC4CC(C)(C)C4)c(F)cc3F)cc2cn1.Cl
InChIInChI=1S/C23H25F2N5O.ClH/c1-12-15(5-13-11-27-21(26-4)8-19(13)28-12)16-6-20(18(25)7-17(16)24)30-22(31)29-14-9-23(2,3)10-14;/h5-8,11,14H,9-10H2,1-4H3,(H,26,27)(H2,29,30,31);1H
InChIKeyDKRPBJWECNDRFU-UHFFFAOYSA-N
MW461.94 g/mol
LogP5.66
Rot. Bonds4

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

1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride (PubChem CID 118005880) has the molecular formula C23H26ClF2N5O and a molecular weight of 461.94 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride
PubChem CID118005880
Molecular FormulaC23H26ClF2N5O
Molecular Weight461.94 g/mol
Exact Mass461.18
IUPAC Name1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NC4CC(C)(C)C4)c(F)cc3F)cc2cn1.Cl
InChIInChI=1S/C23H25F2N5O.ClH/c1-12-15(5-13-11-27-21(26-4)8-19(13)28-12)16-6-20(18(25)7-17(16)24)30-22(31)29-14-9-23(2,3)10-14;/h5-8,11,14H,9-10H2,1-4H3,(H,26,27)(H2,29,30,31);1H
InChIKeyDKRPBJWECNDRFU-UHFFFAOYSA-N
XLogP5.66
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride?
The IUPAC name of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride (CID 118005880) is 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride.
What is the SMILES notation for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride?
The canonical SMILES for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride is CNc1cc2nc(C)c(-c3cc(NC(=O)NC4CC(C)(C)C4)c(F)cc3F)cc2cn1.Cl.
What is the InChIKey of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride?
The InChIKey is DKRPBJWECNDRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O.ClH/c1-12-15(5-13-11-27-21(26-4)8-19(13)28-12)16-6-20(18(25)7-17(16)24)30-22(31)29-14-9-23(2,3)10-14;/h5-8,11,14H,9-10H2,1-4H3,(H,26,27)(H2,29,30,31);1H.
What are the key properties of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride?
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride has a molecular weight of 461.94 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride is sourced from PubChem (CID 118005880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).