2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone

C29H33N7OS — CID 159150999

About 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone

2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone (PubChem CID 159150999) has the molecular formula C29H33N7OS and a molecular weight of 527.70 g/mol. Its IUPAC name is 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
• PubChem CID: 159150999
• Molecular Formula: C29H33N7OS
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
• SMILES: CC(C)C1=CC(Nc2nc(Sc3ccc(CC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)=NC1
• InChI: InChI=1S/C29H33N7OS/c1-20(2)23-18-26(30-19-23)31-27-32-28(36-15-13-35(3)14-16-36)34-29(33-27)38-24-11-9-21(10-12-24)17-25(37)22-7-5-4-6-8-22/h4-12,18,20H,13-17,19H2,1-3H3,(H,30,31,32,33,34)
• InChIKey: ARKLVCANDQMZMP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

The IUPAC name of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone (CID 159150999) is 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone.

What is the SMILES notation for 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

The canonical SMILES for 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone is CC(C)C1=CC(Nc2nc(Sc3ccc(CC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)=NC1.

What is the InChIKey of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

The InChIKey is ARKLVCANDQMZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7OS/c1-20(2)23-18-26(30-19-23)31-27-32-28(36-15-13-35(3)14-16-36)34-29(33-27)38-24-11-9-21(10-12-24)17-25(37)22-7-5-4-6-8-22/h4-12,18,20H,13-17,19H2,1-3H3,(H,30,31,32,33,34).

What are the key properties of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone has a molecular weight of 527.70 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone is sourced from PubChem (CID 159150999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).