1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol

C25H25ClFN5O3 — CID 135286512

IUPAC1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
SMILESCC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(O)CO)c1
InChIInChI=1S/C25H25ClFN5O3/c1-13(14-5-4-6-15(7-14)20(34)12-33)31-22-17(26)11-28-19-8-18(27)21(32-23(19)22)16-9-29-24(30-10-16)25(2,3)35/h4-11,13,20,33-35H,12H2,1-3H3,(H,28,31)
InChIKeyFKANJOVWEFWYGX-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.31
Rot. Bonds7

About 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol

1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol (PubChem CID 135286512) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
PubChem CID135286512
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
SMILESCC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(O)CO)c1
InChIInChI=1S/C25H25ClFN5O3/c1-13(14-5-4-6-15(7-14)20(34)12-33)31-22-17(26)11-28-19-8-18(27)21(32-23(19)22)16-9-29-24(30-10-16)25(2,3)35/h4-11,13,20,33-35H,12H2,1-3H3,(H,28,31)
InChIKeyFKANJOVWEFWYGX-UHFFFAOYSA-N
XLogP4.31
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol with MolForge

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Related Compounds

1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
CID 135286511
3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide
CID 135286814
2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
CID 126531272
1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126531141
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126530699
2-[5-[7-chloro-8-[1-(2-fluorophenyl)ethylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
CID 162646703
2-[5-[8-[(3-ethenylphenyl)methylamino]-3-fluoro-7-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
CID 145244529
2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
CID 126531760
2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531617
3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
CID 174227563
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-amine
CID 170619357
2-[5-[3-chloro-4-[1-(2-chloro-5-fluoro-4-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531189

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol (CID 135286512) is 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol is CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(O)CO)c1.
What is the InChIKey of 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol?
The InChIKey is FKANJOVWEFWYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-13(14-5-4-6-15(7-14)20(34)12-33)31-22-17(26)11-28-19-8-18(27)21(32-23(19)22)16-9-29-24(30-10-16)25(2,3)35/h4-11,13,20,33-35H,12H2,1-3H3,(H,28,31).
What are the key properties of 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol?
1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol has a molecular weight of 497.96 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 135286512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).