4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide

C30H38N6O3S — CID 178149309

About 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide

4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide (PubChem CID 178149309) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide
• PubChem CID: 178149309
• Molecular Formula: C30H38N6O3S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.27
• IUPAC Name: 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide
• SMILES: Cc1cc(NC(CN2CCN[C@H](C)C2)c2ccc(C3CC3)cn2)c(S(C)(=O)=O)cc1C(=O)Nc1ncccc1C
• InChI: InChI=1S/C30H38N6O3S/c1-19-6-5-11-32-29(19)35-30(37)24-15-28(40(4,38)39)26(14-20(24)2)34-27(18-36-13-12-31-21(3)17-36)25-10-9-23(16-33-25)22-7-8-22/h5-6,9-11,14-16,21-22,27,31,34H,7-8,12-13,17-18H2,1-4H3,(H,32,35,37)/t21-,27?/m1/s1
• InChIKey: SABXOBBXLXQLME-XJQHNOHDSA-N
• XLogP: 4.07
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide?

The IUPAC name of 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide (CID 178149309) is 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide.

What is the SMILES notation for 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide?

The canonical SMILES for 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide is Cc1cc(NC(CN2CCN[C@H](C)C2)c2ccc(C3CC3)cn2)c(S(C)(=O)=O)cc1C(=O)Nc1ncccc1C.

What is the InChIKey of 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide?

The InChIKey is SABXOBBXLXQLME-XJQHNOHDSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-19-6-5-11-32-29(19)35-30(37)24-15-28(40(4,38)39)26(14-20(24)2)34-27(18-36-13-12-31-21(3)17-36)25-10-9-23(16-33-25)22-7-8-22/h5-6,9-11,14-16,21-22,27,31,34H,7-8,12-13,17-18H2,1-4H3,(H,32,35,37)/t21-,27?/m1/s1.

What are the key properties of 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide?

4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide has a molecular weight of 562.74 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 178149309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).