2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

C27H35N9O2 — CID 23729140

About 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (PubChem CID 23729140) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
• PubChem CID: 23729140
• Molecular Formula: C27H35N9O2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
• SMILES: CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
• InChI: InChI=1S/C27H35N9O2/c1-4-5-15-36(2)27-34-25(30-14-12-18-9-6-7-11-22(18)38-3)33-26(35-27)32-21(23(28)37)16-19-17-31-24-20(19)10-8-13-29-24/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H2,28,37)(H,29,31)(H2,30,32,33,34,35)
• InChIKey: AXSIEBLMJCMGJS-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 146.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

The IUPAC name of 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (CID 23729140) is 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.

What is the SMILES notation for 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

The canonical SMILES for 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1.

What is the InChIKey of 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

The InChIKey is AXSIEBLMJCMGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-4-5-15-36(2)27-34-25(30-14-12-18-9-6-7-11-22(18)38-3)33-26(35-27)32-21(23(28)37)16-19-17-31-24-20(19)10-8-13-29-24/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H2,28,37)(H,29,31)(H2,30,32,33,34,35).

What are the key properties of 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide has a molecular weight of 517.64 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is sourced from PubChem (CID 23729140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).