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

C48H44Cl2F2N12O4 — CID 135286814

IUPAC3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide
SMILESCC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(N)=O)c1.CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(N)=O)c1
InChIInChI=1S/2C24H22ClFN6O2/c2*1-12(13-5-4-6-14(7-13)22(27)33)31-20-16(25)11-28-18-8-17(26)19(32-21(18)20)15-9-29-23(30-10-15)24(2,3)34/h2*4-12,34H,1-3H3,(H2,27,33)(H,28,31)
InChIKeyPYIQZABJCHFAQT-UHFFFAOYSA-N
MW961.86 g/mol
LogP8.76
Rot. Bonds12

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

3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide (PubChem CID 135286814) has the molecular formula C48H44Cl2F2N12O4 and a molecular weight of 961.86 g/mol. Its IUPAC name is 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide
PubChem CID135286814
Molecular FormulaC48H44Cl2F2N12O4
Molecular Weight961.86 g/mol
Exact Mass960.30
IUPAC Name3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide
SMILESCC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(N)=O)c1.CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(N)=O)c1
InChIInChI=1S/2C24H22ClFN6O2/c2*1-12(13-5-4-6-14(7-13)22(27)33)31-20-16(25)11-28-18-8-17(26)19(32-21(18)20)15-9-29-23(30-10-15)24(2,3)34/h2*4-12,34H,1-3H3,(H2,27,33)(H,28,31)
InChIKeyPYIQZABJCHFAQT-UHFFFAOYSA-N
XLogP8.76
TPSA253.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.86
LogP ≤ 58.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

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
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-[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
2-[5-[7-chloro-8-[1-(2-fluorophenyl)ethylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
CID 162646703
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126532093
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
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
3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 174227539
2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531617
3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide
CID 126530994
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-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 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 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) is 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide is CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(N)=O)c1.CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc12)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide?
The InChIKey is PYIQZABJCHFAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22ClFN6O2/c2*1-12(13-5-4-6-14(7-13)22(27)33)31-20-16(25)11-28-18-8-17(26)19(32-21(18)20)15-9-29-23(30-10-15)24(2,3)34/h2*4-12,34H,1-3H3,(H2,27,33)(H,28,31).
What are the key properties of 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide?
3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide has a molecular weight of 961.86 g/mol, XLogP of 8.76, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 135286814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).