6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

C32H32N8O2 — CID 67330106

About 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (PubChem CID 67330106) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 67330106
• Molecular Formula: C32H32N8O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.26
• IUPAC Name: 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
• SMILES: Cc1ccc(Nc2nc3ccccc3o2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
• InChI: InChI=1S/C32H32N8O2/c1-21-7-8-23(35-32-37-27-5-3-4-6-29(27)42-32)19-28(21)40-14-13-26-25(30(40)41)20-33-31(36-26)34-22-9-11-24(12-10-22)39-17-15-38(2)16-18-39/h3-12,19-20H,13-18H2,1-2H3,(H,35,37)(H,33,34,36)
• InChIKey: KQWSACMBHXTKLW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (CID 67330106) is 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is Cc1ccc(Nc2nc3ccccc3o2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.

What is the InChIKey of 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?

The InChIKey is KQWSACMBHXTKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-21-7-8-23(35-32-37-27-5-3-4-6-29(27)42-32)19-28(21)40-14-13-26-25(30(40)41)20-33-31(36-26)34-22-9-11-24(12-10-22)39-17-15-38(2)16-18-39/h3-12,19-20H,13-18H2,1-2H3,(H,35,37)(H,33,34,36).

What are the key properties of 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?

6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one has a molecular weight of 560.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 67330106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).