N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C34H31Cl2F3N6O3 — CID 59833790

IUPACN-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)ccc(NC(=O)c5cccc(C(F)(F)F)c5)c4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C34H31Cl2F3N6O3/c1-4-45(5-2)15-16-48-24-11-9-23(10-12-24)41-33-40-19-21-18-25(32(47)44(3)30(21)43-33)28-26(35)13-14-27(29(28)36)42-31(46)20-7-6-8-22(17-20)34(37,38)39/h6-14,17-19H,4-5,15-16H2,1-3H3,(H,42,46)(H,40,41,43)
InChIKeyJITYLLXYHDYHFK-UHFFFAOYSA-N
MW699.56 g/mol
LogP8.04
Rot. Bonds11

About N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833790) has the molecular formula C34H31Cl2F3N6O3 and a molecular weight of 699.56 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59833790
Molecular FormulaC34H31Cl2F3N6O3
Molecular Weight699.56 g/mol
Exact Mass698.18
IUPAC NameN-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)ccc(NC(=O)c5cccc(C(F)(F)F)c5)c4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C34H31Cl2F3N6O3/c1-4-45(5-2)15-16-48-24-11-9-23(10-12-24)41-33-40-19-21-18-25(32(47)44(3)30(21)43-33)28-26(35)13-14-27(29(28)36)42-31(46)20-7-6-8-22(17-20)34(37,38)39/h6-14,17-19H,4-5,15-16H2,1-3H3,(H,42,46)(H,40,41,43)
InChIKeyJITYLLXYHDYHFK-UHFFFAOYSA-N
XLogP8.04
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.56
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59833790) is N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)ccc(NC(=O)c5cccc(C(F)(F)F)c5)c4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JITYLLXYHDYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2F3N6O3/c1-4-45(5-2)15-16-48-24-11-9-23(10-12-24)41-33-40-19-21-18-25(32(47)44(3)30(21)43-33)28-26(35)13-14-27(29(28)36)42-31(46)20-7-6-8-22(17-20)34(37,38)39/h6-14,17-19H,4-5,15-16H2,1-3H3,(H,42,46)(H,40,41,43).
What are the key properties of N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 699.56 g/mol, XLogP of 8.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).