3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

C28H30F2N6O2 — CID 59212732

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(NCCN(C)C)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1
InChIInChI=1S/C28H30F2N6O2/c1-5-13-31-27(38)18-10-9-17(2)20(16-18)24-19-11-12-23(37)36(25-21(29)7-6-8-22(25)30)26(19)34-28(33-24)32-14-15-35(3)4/h6-12,16H,5,13-15H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeyZUXLNMHGJCOQNI-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.15
Rot. Bonds9

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 59212732) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
PubChem CID59212732
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(NCCN(C)C)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1
InChIInChI=1S/C28H30F2N6O2/c1-5-13-31-27(38)18-10-9-17(2)20(16-18)24-19-11-12-23(37)36(25-21(29)7-6-8-22(25)30)26(19)34-28(33-24)32-14-15-35(3)4/h6-12,16H,5,13-15H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeyZUXLNMHGJCOQNI-UHFFFAOYSA-N
XLogP4.15
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (CID 59212732) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(-c2nc(NCCN(C)C)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The InChIKey is ZUXLNMHGJCOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-5-13-31-27(38)18-10-9-17(2)20(16-18)24-19-11-12-23(37)36(25-21(29)7-6-8-22(25)30)26(19)34-28(33-24)32-14-15-35(3)4/h6-12,16H,5,13-15H2,1-4H3,(H,31,38)(H,32,33,34).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 520.58 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 59212732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).