(7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one

C26H29FN7O3S+ — CID 171365658

About (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one

(7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 171365658) has the molecular formula C26H29FN7O3S+ and a molecular weight of 538.63 g/mol. Its IUPAC name is (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 171365658
• Molecular Formula: C26H29FN7O3S+
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2n(c1=O)C/C(=C1/C=N[N+](C3CC3)=C1)C=C2
• InChI: InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-14,16,20H,4-5,9-12,15H2,1-2H3/p+1/b19-18-
• InChIKey: JBHMPUVWXRZZLV-HNENSFHCSA-O
• XLogP: 1.94
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one (CID 171365658) is (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one is Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2n(c1=O)C/C(=C1/C=N[N+](C3CC3)=C1)C=C2.

What is the InChIKey of (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is JBHMPUVWXRZZLV-HNENSFHCSA-O. The full InChI is InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-14,16,20H,4-5,9-12,15H2,1-2H3/p+1/b19-18-.

What are the key properties of (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one?

(7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 538.63 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-(1-cyclopropylpyrazol-1-ium-4-ylidene)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 171365658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).