formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C31H41N7O5 — CID 156748179

About formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156748179) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156748179
• Molecular Formula: C31H41N7O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.32
• IUPAC Name: formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.C=O.COCCC=O
• InChI: InChI=1S/C26H31N7O2.C4H8O2.CH2O/c1-3-23(34)32-17-19(18-32)10-11-33-24(35)9-4-20-16-27-26(29-25(20)33)28-21-5-7-22(8-6-21)31-14-12-30(2)13-15-31;1-6-4-2-3-5;1-2/h3-9,16,19H,1,10-15,17-18H2,2H3,(H,27,28,29);3H,2,4H2,1H3;1H2
• InChIKey: CJWPPZVWTBACNJ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156748179) is formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.C=O.COCCC=O.

What is the InChIKey of formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CJWPPZVWTBACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2.C4H8O2.CH2O/c1-3-23(34)32-17-19(18-32)10-11-33-24(35)9-4-20-16-27-26(29-25(20)33)28-21-5-7-22(8-6-21)31-14-12-30(2)13-15-31;1-6-4-2-3-5;1-2/h3-9,16,19H,1,10-15,17-18H2,2H3,(H,27,28,29);3H,2,4H2,1H3;1H2.

What are the key properties of formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 591.71 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156748179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).