5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide

C25H22ClF2N5O — CID 118574285

IUPAC5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide
SMILESCCNC(=O)c1c(C)c(Cl)cc(C(C)Nc2ncnc3cccnc23)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H22ClF2N5O/c1-4-29-25(34)21-13(2)19(26)11-18(22(21)15-8-16(27)10-17(28)9-15)14(3)33-24-23-20(31-12-32-24)6-5-7-30-23/h5-12,14H,4H2,1-3H3,(H,29,34)(H,31,32,33)
InChIKeyNCAVIHLTVAJSGE-UHFFFAOYSA-N
MW481.93 g/mol
LogP5.85
Rot. Bonds6

About 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide

5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide (PubChem CID 118574285) has the molecular formula C25H22ClF2N5O and a molecular weight of 481.93 g/mol. Its IUPAC name is 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide
PubChem CID118574285
Molecular FormulaC25H22ClF2N5O
Molecular Weight481.93 g/mol
Exact Mass481.15
IUPAC Name5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide
SMILESCCNC(=O)c1c(C)c(Cl)cc(C(C)Nc2ncnc3cccnc23)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H22ClF2N5O/c1-4-29-25(34)21-13(2)19(26)11-18(22(21)15-8-16(27)10-17(28)9-15)14(3)33-24-23-20(31-12-32-24)6-5-7-30-23/h5-12,14H,4H2,1-3H3,(H,29,34)(H,31,32,33)
InChIKeyNCAVIHLTVAJSGE-UHFFFAOYSA-N
XLogP5.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide?
The IUPAC name of 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide (CID 118574285) is 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide?
The canonical SMILES for 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide is CCNC(=O)c1c(C)c(Cl)cc(C(C)Nc2ncnc3cccnc23)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide?
The InChIKey is NCAVIHLTVAJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O/c1-4-29-25(34)21-13(2)19(26)11-18(22(21)15-8-16(27)10-17(28)9-15)14(3)33-24-23-20(31-12-32-24)6-5-7-30-23/h5-12,14H,4H2,1-3H3,(H,29,34)(H,31,32,33).
What are the key properties of 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide?
5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide has a molecular weight of 481.93 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-difluorophenyl)-N-ethyl-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]benzamide is sourced from PubChem (CID 118574285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).