3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

C31H39ClN8O2 — CID 145201115

About 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 145201115) has the molecular formula C31H39ClN8O2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• PubChem CID: 145201115
• Molecular Formula: C31H39ClN8O2
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.29
• IUPAC Name: 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3nc(N4CCCCC4)cnc3C(N)=O)cc2)CC1.NC(=O)c1ccc(C2CC2)c(Cl)c1
• InChI: InChI=1S/C21H29N7O.C10H10ClNO/c1-26-11-13-27(14-12-26)17-7-5-16(6-8-17)24-21-19(20(22)29)23-15-18(25-21)28-9-3-2-4-10-28;11-9-5-7(10(12)13)3-4-8(9)6-1-2-6/h5-8,15H,2-4,9-14H2,1H3,(H2,22,29)(H,24,25);3-6H,1-2H2,(H2,12,13)
• InChIKey: LTLHENGYDQMKHR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 133.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The IUPAC name of 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 145201115) is 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is CN1CCN(c2ccc(Nc3nc(N4CCCCC4)cnc3C(N)=O)cc2)CC1.NC(=O)c1ccc(C2CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The InChIKey is LTLHENGYDQMKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C10H10ClNO/c1-26-11-13-27(14-12-26)17-7-5-16(6-8-17)24-21-19(20(22)29)23-15-18(25-21)28-9-3-2-4-10-28;11-9-5-7(10(12)13)3-4-8(9)6-1-2-6/h5-8,15H,2-4,9-14H2,1H3,(H2,22,29)(H,24,25);3-6H,1-2H2,(H2,12,13).

What are the key properties of 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 591.16 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 145201115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).