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

C30H26F2N6O4 — CID 11948281

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

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 11948281) has the molecular formula C30H26F2N6O4 and a molecular weight of 572.57 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-(pyridin-3-ylmethyl)benzamide.

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-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 11948281
• Molecular Formula: C30H26F2N6O4
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc(C(=O)NCc2cccnc2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C30H26F2N6O4/c1-17-7-8-19(29(42)34-14-18-4-3-11-33-13-18)12-22(17)26-21-9-10-25(41)38(27-23(31)5-2-6-24(27)32)28(21)37-30(36-26)35-20(15-39)16-40/h2-13,20,39-40H,14-16H2,1H3,(H,34,42)(H,35,36,37)
• InChIKey: WVKGHXSVJLUNGS-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 142.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(pyridin-3-ylmethyl)benzamide?

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-(pyridin-3-ylmethyl)benzamide (CID 11948281) is 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

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-(pyridin-3-ylmethyl)benzamide?

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-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2cccnc2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.

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-(pyridin-3-ylmethyl)benzamide?

The InChIKey is WVKGHXSVJLUNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O4/c1-17-7-8-19(29(42)34-14-18-4-3-11-33-13-18)12-22(17)26-21-9-10-25(41)38(27-23(31)5-2-6-24(27)32)28(21)37-30(36-26)35-20(15-39)16-40/h2-13,20,39-40H,14-16H2,1H3,(H,34,42)(H,35,36,37).

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-(pyridin-3-ylmethyl)benzamide?

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 572.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 11948281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).