N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide

C25H32N8OS — CID 161349114

About N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide

N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide (PubChem CID 161349114) has the molecular formula C25H32N8OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
• PubChem CID: 161349114
• Molecular Formula: C25H32N8OS
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.24
• IUPAC Name: N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
• SMILES: CCCC1=CC(Nc2nc(Sc3ccc(C(=O)NC4CC4)cc3)nc(N3CCN(C)CC3)n2)=NC1
• InChI: InChI=1S/C25H32N8OS/c1-3-4-17-15-21(26-16-17)28-23-29-24(33-13-11-32(2)12-14-33)31-25(30-23)35-20-9-5-18(6-10-20)22(34)27-19-7-8-19/h5-6,9-10,15,19H,3-4,7-8,11-14,16H2,1-2H3,(H,27,34)(H,26,28,29,30,31)
• InChIKey: BILXUAKOHZXBDL-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide?

The IUPAC name of N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide (CID 161349114) is N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide.

What is the SMILES notation for N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide?

The canonical SMILES for N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide is CCCC1=CC(Nc2nc(Sc3ccc(C(=O)NC4CC4)cc3)nc(N3CCN(C)CC3)n2)=NC1.

What is the InChIKey of N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide?

The InChIKey is BILXUAKOHZXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8OS/c1-3-4-17-15-21(26-16-17)28-23-29-24(33-13-11-32(2)12-14-33)31-25(30-23)35-20-9-5-18(6-10-20)22(34)27-19-7-8-19/h5-6,9-10,15,19H,3-4,7-8,11-14,16H2,1-2H3,(H,27,34)(H,26,28,29,30,31).

What are the key properties of N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide?

N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide has a molecular weight of 492.65 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide is sourced from PubChem (CID 161349114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).