N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide

C30H36N6O3 — CID 174447112

About N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide

N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 174447112) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
• PubChem CID: 174447112
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
• SMILES: Cc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1C(=O)Nc1cccc(CN2CCN(C)CC2)c1
• InChI: InChI=1S/C30H36N6O3/c1-22-6-7-26(36(28-20-32-12-17-39-28)30(38)24-8-10-31-11-9-24)19-27(22)29(37)33-25-5-3-4-23(18-25)21-35-15-13-34(2)14-16-35/h3-11,18-19,28,32H,12-17,20-21H2,1-2H3,(H,33,37)
• InChIKey: XJIWUYSZXYKKHS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide (CID 174447112) is N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide is Cc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1C(=O)Nc1cccc(CN2CCN(C)CC2)c1.

What is the InChIKey of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?

The InChIKey is XJIWUYSZXYKKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-22-6-7-26(36(28-20-32-12-17-39-28)30(38)24-8-10-31-11-9-24)19-27(22)29(37)33-25-5-3-4-23(18-25)21-35-15-13-34(2)14-16-35/h3-11,18-19,28,32H,12-17,20-21H2,1-2H3,(H,33,37).

What are the key properties of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide?

N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 174447112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).