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

C32H29F2N5O4 — CID 11947897

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

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide (PubChem CID 11947897) has the molecular formula C32H29F2N5O4 and a molecular weight of 585.61 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-(2-phenylethyl)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-(2-phenylethyl)benzamide
• PubChem CID: 11947897
• Molecular Formula: C32H29F2N5O4
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.22
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
• SMILES: Cc1ccc(C(=O)NCCc2ccccc2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C32H29F2N5O4/c1-19-10-11-21(31(43)35-15-14-20-6-3-2-4-7-20)16-24(19)28-23-12-13-27(42)39(29-25(33)8-5-9-26(29)34)30(23)38-32(37-28)36-22(17-40)18-41/h2-13,16,22,40-41H,14-15,17-18H2,1H3,(H,35,43)(H,36,37,38)
• InChIKey: ZJIKLFONTQLCSN-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 129.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	3.77
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-(2-phenylethyl)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-(2-phenylethyl)benzamide (CID 11947897) is 3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)benzamide is Cc1ccc(C(=O)NCCc2ccccc2)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-(2-phenylethyl)benzamide?

The InChIKey is ZJIKLFONTQLCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4/c1-19-10-11-21(31(43)35-15-14-20-6-3-2-4-7-20)16-24(19)28-23-12-13-27(42)39(29-25(33)8-5-9-26(29)34)30(23)38-32(37-28)36-22(17-40)18-41/h2-13,16,22,40-41H,14-15,17-18H2,1H3,(H,35,43)(H,36,37,38).

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-(2-phenylethyl)benzamide?

3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 585.61 g/mol, XLogP of 3.77, 10 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-(2-phenylethyl)benzamide is sourced from PubChem (CID 11947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).