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

C30H35N9O — CID 118031592

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

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine (PubChem CID 118031592) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[4-(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-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 118031592
• Molecular Formula: C30H35N9O
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.30
• IUPAC Name: 4-[4-(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)cn4)CC3)n2)cc1
• InChI: InChI=1S/C30H35N9O/c1-37-13-5-8-26(37)21-40-27-11-9-25(10-12-27)35-28-33-22-34-30(36-28)39-16-14-38(15-17-39)29-31-19-24(20-32-29)18-23-6-3-2-4-7-23/h2-4,6-7,9-12,19-20,22,26H,5,8,13-18,21H2,1H3,(H,33,34,35,36)/t26-/m0/s1
• InChIKey: BFRHZWNQUHJWHK-SANMLTNESA-N
• XLogP: 3.80
• TPSA: 95.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(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-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine (CID 118031592) is 4-[4-(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-(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-(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)cn4)CC3)n2)cc1.

What is the InChIKey of 4-[4-(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 BFRHZWNQUHJWHK-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N9O/c1-37-13-5-8-26(37)21-40-27-11-9-25(10-12-27)35-28-33-22-34-30(36-28)39-16-14-38(15-17-39)29-31-19-24(20-32-29)18-23-6-3-2-4-7-23/h2-4,6-7,9-12,19-20,22,26H,5,8,13-18,21H2,1H3,(H,33,34,35,36)/t26-/m0/s1.

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

4-[4-(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 537.67 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(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 118031592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).