4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

C27H34N12O — CID 118031535

About 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031535) has the molecular formula C27H34N12O and a molecular weight of 542.65 g/mol. Its IUPAC name is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 118031535
• Molecular Formula: C27H34N12O
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.30
• IUPAC Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: Cc1c(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cnn1C[C@@H]1CNCCO1
• InChI: InChI=1S/C27H34N12O/c1-19-23(16-33-39(19)17-22-15-29-7-12-40-22)34-25-31-18-32-27(36-25)38-10-8-37(9-11-38)26-30-14-21(24(28)35-26)13-20-5-3-2-4-6-20/h2-6,14,16,18,22,29H,7-13,15,17H2,1H3,(H2,28,30,35)(H,31,32,34,36)/t22-/m0/s1
• InChIKey: HMTKIMDLMXRCAQ-QFIPXVFZSA-N
• XLogP: 1.40
• TPSA: 148.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031535) is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

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

The canonical SMILES for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Cc1c(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cnn1C[C@@H]1CNCCO1.

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

The InChIKey is HMTKIMDLMXRCAQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N12O/c1-19-23(16-33-39(19)17-22-15-29-7-12-40-22)34-25-31-18-32-27(36-25)38-10-8-37(9-11-38)26-30-14-21(24(28)35-26)13-20-5-3-2-4-6-20/h2-6,14,16,18,22,29H,7-13,15,17H2,1H3,(H2,28,30,35)(H,31,32,34,36)/t22-/m0/s1.

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

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 542.65 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).