8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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

C39H44FN9O4 — CID 177218527

About 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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 177218527) has the molecular formula C39H44FN9O4 and a molecular weight of 721.84 g/mol. Its IUPAC name is 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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: 177218527
• Molecular Formula: C39H44FN9O4
• Molecular Weight: 721.84 g/mol
• Exact Mass: 721.35
• IUPAC Name: 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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)cc4OC)nc3n([C@@H]3CCCN(C(=O)C(=C)F)C3)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C39H44FN9O4/c1-6-34(50)48-20-19-47(31-11-7-9-25(2)35(31)48)32-21-27-23-41-39(42-30-13-12-28(22-33(30)53-5)45-17-15-44(4)16-18-45)43-36(27)49(38(32)52)29-10-8-14-46(24-29)37(51)26(3)40/h6-7,9,11-13,21-23,29H,1,3,8,10,14-20,24H2,2,4-5H3,(H,41,42,43)/t29-/m1/s1
• InChIKey: HMUNQJOGPBNTSN-GDLZYMKVSA-N
• XLogP: 4.92
• TPSA: 119.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.84
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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 177218527) is 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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)cc4OC)nc3n([C@@H]3CCCN(C(=O)C(=C)F)C3)c2=O)c2cccc(C)c21.

What is the InChIKey of 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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 HMUNQJOGPBNTSN-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H44FN9O4/c1-6-34(50)48-20-19-47(31-11-7-9-25(2)35(31)48)32-21-27-23-41-39(42-30-13-12-28(22-33(30)53-5)45-17-15-44(4)16-18-45)43-36(27)49(38(32)52)29-10-8-14-46(24-29)37(51)26(3)40/h6-7,9,11-13,21-23,29H,1,3,8,10,14-20,24H2,2,4-5H3,(H,41,42,43)/t29-/m1/s1.

What are the key properties of 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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 721.84 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-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 177218527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).