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

C32H29F2N5O4 — CID 11949283

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

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide (PubChem CID 11949283) has the molecular formula C32H29F2N5O4 and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide
• PubChem CID: 11949283
• Molecular Formula: C32H29F2N5O4
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.22
• IUPAC Name: N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)cc1C
• InChI: InChI=1S/C32H29F2N5O4/c1-17-7-9-20(13-19(17)3)31(43)35-21-10-8-18(2)24(14-21)28-23-11-12-27(42)39(29-25(33)5-4-6-26(29)34)30(23)38-32(37-28)36-22(15-40)16-41/h4-14,22,40-41H,15-16H2,1-3H3,(H,35,43)(H,36,37,38)
• InChIKey: IVDZQWBMSGHOOS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 129.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide (CID 11949283) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide.

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

The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)cc1C.

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

The InChIKey is IVDZQWBMSGHOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4/c1-17-7-9-20(13-19(17)3)31(43)35-21-10-8-18(2)24(14-21)28-23-11-12-27(42)39(29-25(33)5-4-6-26(29)34)30(23)38-32(37-28)36-22(15-40)16-41/h4-14,22,40-41H,15-16H2,1-3H3,(H,35,43)(H,36,37,38).

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

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide has a molecular weight of 585.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 11949283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).