4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine

C30H36N10O — CID 118031452

About 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine (PubChem CID 118031452) has the molecular formula C30H36N10O and a molecular weight of 552.69 g/mol. Its IUPAC name is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 118031452
• Molecular Formula: C30H36N10O
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.31
• IUPAC Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine
• SMILES: CN1CCC[C@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cc1
• InChI: InChI=1S/C30H36N10O/c1-38-13-5-8-25(38)20-41-26-11-9-24(10-12-26)35-28-33-21-34-30(37-28)40-16-14-39(15-17-40)29-32-19-23(27(31)36-29)18-22-6-3-2-4-7-22/h2-4,6-7,9-12,19,21,25H,5,8,13-18,20H2,1H3,(H2,31,32,36)(H,33,34,35,37)/t25-/m0/s1
• InChIKey: YODQEVCALPJCCY-VWLOTQADSA-N
• XLogP: 3.38
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine (CID 118031452) is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine is CN1CCC[C@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cc1.

What is the InChIKey of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine?

The InChIKey is YODQEVCALPJCCY-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N10O/c1-38-13-5-8-25(38)20-41-26-11-9-24(10-12-26)35-28-33-21-34-30(37-28)40-16-14-39(15-17-40)29-32-19-23(27(31)36-29)18-22-6-3-2-4-7-22/h2-4,6-7,9-12,19,21,25H,5,8,13-18,20H2,1H3,(H2,31,32,36)(H,33,34,35,37)/t25-/m0/s1.

What are the key properties of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine?

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 552.69 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).