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

C30H26F2N6O4 — CID 11949280

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

3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide (PubChem CID 11949280) has the molecular formula C30H26F2N6O4 and a molecular weight of 572.57 g/mol. Its IUPAC name is 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide
• PubChem CID: 11949280
• Molecular Formula: C30H26F2N6O4
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(N)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C30H26F2N6O4/c1-16-8-9-19(34-29(42)17-4-2-5-18(33)12-17)13-22(16)26-21-10-11-25(41)38(27-23(31)6-3-7-24(27)32)28(21)37-30(36-26)35-20(14-39)15-40/h2-13,20,39-40H,14-15,33H2,1H3,(H,34,42)(H,35,36,37)
• InChIKey: DIMMTBZAOISKCM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 155.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide (CID 11949280) is 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide.

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

The canonical SMILES for 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(N)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.

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

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

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

3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide has a molecular weight of 572.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]benzamide is sourced from PubChem (CID 11949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).