4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one

C26H30F2N6O3 — CID 167122911

About 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one

4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one (PubChem CID 167122911) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
• PubChem CID: 167122911
• Molecular Formula: C26H30F2N6O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2NC(=O)C2(CCCc4c2ccc(F)c4C)C3)CC1CN
• InChI: InChI=1S/C26H30F2N6O3/c1-14-17-5-4-8-26(18(17)6-7-19(14)28)11-20-21(31-24(26)36)22(32-25(30-20)37-3)33-9-10-34(16(12-29)13-33)23(35)15(2)27/h6-7,16H,2,4-5,8-13,29H2,1,3H3,(H,31,36)
• InChIKey: OAVCEAGRWYGQSN-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?

The IUPAC name of 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one (CID 167122911) is 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one.

What is the SMILES notation for 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?

The canonical SMILES for 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2NC(=O)C2(CCCc4c2ccc(F)c4C)C3)CC1CN.

What is the InChIKey of 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?

The InChIKey is OAVCEAGRWYGQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-14-17-5-4-8-26(18(17)6-7-19(14)28)11-20-21(31-24(26)36)22(32-25(30-20)37-3)33-9-10-34(16(12-29)13-33)23(35)15(2)27/h6-7,16H,2,4-5,8-13,29H2,1,3H3,(H,31,36).

What are the key properties of 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?

4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one has a molecular weight of 512.56 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-fluoro-2'-methoxy-8-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 167122911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).