N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide

C31H27F2N5O6 — CID 11949341

About N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide (PubChem CID 11949341) has the molecular formula C31H27F2N5O6 and a molecular weight of 603.58 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]-3,5-dihydroxy-4-methylbenzamide.

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]-3,5-dihydroxy-4-methylbenzamide
• PubChem CID: 11949341
• Molecular Formula: C31H27F2N5O6
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.19
• IUPAC Name: N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide
• SMILES: Cc1ccc(NC(=O)c2cc(O)c(C)c(O)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C31H27F2N5O6/c1-15-6-7-18(34-30(44)17-10-24(41)16(2)25(42)11-17)12-21(15)27-20-8-9-26(43)38(28-22(32)4-3-5-23(28)33)29(20)37-31(36-27)35-19(13-39)14-40/h3-12,19,39-42H,13-14H2,1-2H3,(H,34,44)(H,35,36,37)
• InChIKey: JZOQSTAEIZAKOR-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 169.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]-3,5-dihydroxy-4-methylbenzamide?

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]-3,5-dihydroxy-4-methylbenzamide (CID 11949341) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide.

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]-3,5-dihydroxy-4-methylbenzamide?

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]-3,5-dihydroxy-4-methylbenzamide is Cc1ccc(NC(=O)c2cc(O)c(C)c(O)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.

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]-3,5-dihydroxy-4-methylbenzamide?

The InChIKey is JZOQSTAEIZAKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O6/c1-15-6-7-18(34-30(44)17-10-24(41)16(2)25(42)11-17)12-21(15)27-20-8-9-26(43)38(28-22(32)4-3-5-23(28)33)29(20)37-31(36-27)35-19(13-39)14-40/h3-12,19,39-42H,13-14H2,1-2H3,(H,34,44)(H,35,36,37).

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]-3,5-dihydroxy-4-methylbenzamide?

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide has a molecular weight of 603.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 6 hydrogen bond donors, and 10 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]-3,5-dihydroxy-4-methylbenzamide is sourced from PubChem (CID 11949341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).