methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate

C37H37N11O4 — CID 151391257

About methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate

methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate (PubChem CID 151391257) has the molecular formula C37H37N11O4 and a molecular weight of 699.78 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate
• PubChem CID: 151391257
• Molecular Formula: C37H37N11O4
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.30
• IUPAC Name: methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(C#N)cc1)Nc1nc(NCc2ccccc2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1
• InChI: InChI=1S/C37H37N11O4/c1-52-34(51)30(21-25-10-12-26(22-38)13-11-25)43-37-45-35(41-23-27-6-3-2-4-7-27)44-36(46-37)42-29-9-5-8-28(20-29)24-47-16-18-48(19-17-47)33(50)31-32(49)40-15-14-39-31/h2-15,20,30H,16-19,21,23-24H2,1H3,(H,40,49)(H3,41,42,43,44,45,46)/t30-/m0/s1
• InChIKey: OUMMAWUDWRXVIA-PMERELPUSA-N
• XLogP: 3.34
• TPSA: 194.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate (CID 151391257) is methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate is COC(=O)[C@H](Cc1ccc(C#N)cc1)Nc1nc(NCc2ccccc2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1.

What is the InChIKey of methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate?

The InChIKey is OUMMAWUDWRXVIA-PMERELPUSA-N. The full InChI is InChI=1S/C37H37N11O4/c1-52-34(51)30(21-25-10-12-26(22-38)13-11-25)43-37-45-35(41-23-27-6-3-2-4-7-27)44-36(46-37)42-29-9-5-8-28(20-29)24-47-16-18-48(19-17-47)33(50)31-32(49)40-15-14-39-31/h2-15,20,30H,16-19,21,23-24H2,1H3,(H,40,49)(H3,41,42,43,44,45,46)/t30-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate?

methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate has a molecular weight of 699.78 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 151391257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).