8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one

C34H38N8O3 — CID 169232525

About 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one

8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232525) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232525
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CC(O)C3)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C34H38N8O3/c1-4-30(44)41-17-16-40(28-7-5-6-22(2)31(28)41)29-18-23-21-35-34(37-32(23)42(33(29)45)26-19-27(43)20-26)36-24-8-10-25(11-9-24)39-14-12-38(3)13-15-39/h4-11,18,21,26-27,43H,1,12-17,19-20H2,2-3H3,(H,35,36,37)
• InChIKey: RSMIXAASCCCBAL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 110.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232525) is 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CC(O)C3)c2=O)c2cccc(C)c21.

What is the InChIKey of 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RSMIXAASCCCBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-4-30(44)41-17-16-40(28-7-5-6-22(2)31(28)41)29-18-23-21-35-34(37-32(23)42(33(29)45)26-19-27(43)20-26)36-24-8-10-25(11-9-24)39-14-12-38(3)13-15-39/h4-11,18,21,26-27,43H,1,12-17,19-20H2,2-3H3,(H,35,36,37).

What are the key properties of 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 606.73 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).