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

C23H27F2N5O2 — CID 71737028

IUPAC1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)OC)c(F)cc3F)cc2cn1
InChIInChI=1S/C23H27F2N5O2/c1-13-15(8-14-12-28-21(26-4)11-19(14)29-13)16-9-20(18(25)10-17(16)24)30-22(31)27-7-6-23(2,3)32-5/h8-12H,6-7H2,1-5H3,(H,26,28)(H2,27,30,31)
InChIKeyBOEIKOTXZCJINL-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.86
Rot. Bonds7

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

1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea (PubChem CID 71737028) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea
PubChem CID71737028
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)OC)c(F)cc3F)cc2cn1
InChIInChI=1S/C23H27F2N5O2/c1-13-15(8-14-12-28-21(26-4)11-19(14)29-13)16-9-20(18(25)10-17(16)24)30-22(31)27-7-6-23(2,3)32-5/h8-12H,6-7H2,1-5H3,(H,26,28)(H2,27,30,31)
InChIKeyBOEIKOTXZCJINL-UHFFFAOYSA-N
XLogP4.86
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
CID 71735421
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride
CID 118005776
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea
CID 118014445
N-[3-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
CID 71737332
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride
CID 118005918
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-(1-methoxycyclopropyl)ethyl]urea;hydrochloride
CID 118005655
1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride
CID 118005642
1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea
CID 71730950
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
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea
CID 71737336
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3,3-dimethylcyclobutyl)urea;hydrochloride
CID 118005880
1-(1-tert-butyl-5-methylpyrazol-4-yl)-3-[2,4-difluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
CID 69038725

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-methoxy-3-methylbutyl)urea?
The IUPAC name of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea (CID 71737028) is 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea.
What is the SMILES notation for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
The canonical SMILES for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea is CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)OC)c(F)cc3F)cc2cn1.
What is the InChIKey of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
The InChIKey is BOEIKOTXZCJINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-13-15(8-14-12-28-21(26-4)11-19(14)29-13)16-9-20(18(25)10-17(16)24)30-22(31)27-7-6-23(2,3)32-5/h8-12H,6-7H2,1-5H3,(H,26,28)(H2,27,30,31).
What are the key properties of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea has a molecular weight of 443.50 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-methoxy-3-methylbutyl)urea is sourced from PubChem (CID 71737028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).