N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide

C25H31ClN9O4+ — CID 59119300

About N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide

N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide (PubChem CID 59119300) has the molecular formula C25H31ClN9O4+ and a molecular weight of 557.04 g/mol. Its IUPAC name is N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide
• PubChem CID: 59119300
• Molecular Formula: C25H31ClN9O4+
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.22
• IUPAC Name: N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide
• SMILES: Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)[n+](N3CCN(C)CC3)c12
• InChI: InChI=1S/C25H30ClN9O4/c1-16-21-22(32(3)30-16)27-15-20(35(21)34-8-6-31(2)7-9-34)23(36)29-25(38)28-17-4-5-18(19(26)14-17)24(37)33-10-12-39-13-11-33/h4-5,14-15H,6-13H2,1-3H3,(H-,28,29,36,37,38)/p+1
• InChIKey: KEVOZAYFZRIUSB-UHFFFAOYSA-O
• XLogP: 0.54
• TPSA: 128.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide?

The IUPAC name of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide (CID 59119300) is N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide.

What is the SMILES notation for N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide?

The canonical SMILES for N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)[n+](N3CCN(C)CC3)c12.

What is the InChIKey of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide?

The InChIKey is KEVOZAYFZRIUSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30ClN9O4/c1-16-21-22(32(3)30-16)27-15-20(35(21)34-8-6-31(2)7-9-34)23(36)29-25(38)28-17-4-5-18(19(26)14-17)24(37)33-10-12-39-13-11-33/h4-5,14-15H,6-13H2,1-3H3,(H-,28,29,36,37,38)/p+1.

What are the key properties of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide?

N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide has a molecular weight of 557.04 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide is sourced from PubChem (CID 59119300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).