3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

C27H27F2N5O4 — CID 11948181

About 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 11948181) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
• PubChem CID: 11948181
• Molecular Formula: C27H27F2N5O4
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(C)c(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1
• InChI: InChI=1S/C27H27F2N5O4/c1-3-11-30-26(38)16-8-7-15(2)19(12-16)23-18-9-10-22(37)34(24-20(28)5-4-6-21(24)29)25(18)33-27(32-23)31-17(13-35)14-36/h4-10,12,17,35-36H,3,11,13-14H2,1-2H3,(H,30,38)(H,31,32,33)
• InChIKey: GVJQJYFQDVDNCN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 129.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (CID 11948181) is 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?

The InChIKey is GVJQJYFQDVDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-3-11-30-26(38)16-8-7-15(2)19(12-16)23-18-9-10-22(37)34(24-20(28)5-4-6-21(24)29)25(18)33-27(32-23)31-17(13-35)14-36/h4-10,12,17,35-36H,3,11,13-14H2,1-2H3,(H,30,38)(H,31,32,33).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 523.54 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 11948181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).