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

C34H32ClF3N6O3 — CID 59833814

IUPACN-[4-chloro-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(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C34H32ClF3N6O3/c1-4-44(5-2)15-16-47-26-12-9-24(10-13-26)41-33-39-20-22-18-28(32(46)43(3)30(22)42-33)27-19-25(11-14-29(27)35)40-31(45)21-7-6-8-23(17-21)34(36,37)38/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,40,45)(H,39,41,42)
InChIKeyUPANCKMNJYHCIC-UHFFFAOYSA-N
MW665.12 g/mol
LogP7.38
Rot. Bonds11

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

N-[4-chloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833814) has the molecular formula C34H32ClF3N6O3 and a molecular weight of 665.12 g/mol. Its IUPAC name is N-[4-chloro-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-[4-chloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59833814
Molecular FormulaC34H32ClF3N6O3
Molecular Weight665.12 g/mol
Exact Mass664.22
IUPAC NameN-[4-chloro-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(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C34H32ClF3N6O3/c1-4-44(5-2)15-16-47-26-12-9-24(10-13-26)41-33-39-20-22-18-28(32(46)43(3)30(22)42-33)27-19-25(11-14-29(27)35)40-31(45)21-7-6-8-23(17-21)34(36,37)38/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,40,45)(H,39,41,42)
InChIKeyUPANCKMNJYHCIC-UHFFFAOYSA-N
XLogP7.38
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-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-[4-chloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59833814) is N-[4-chloro-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-[4-chloro-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-[4-chloro-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(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-[4-chloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UPANCKMNJYHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N6O3/c1-4-44(5-2)15-16-47-26-12-9-24(10-13-26)41-33-39-20-22-18-28(32(46)43(3)30(22)42-33)27-19-25(11-14-29(27)35)40-31(45)21-7-6-8-23(17-21)34(36,37)38/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,40,45)(H,39,41,42).
What are the key properties of N-[4-chloro-3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-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 665.12 g/mol, XLogP of 7.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-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 59833814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).