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

C27H33N11O — CID 118023593

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

N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 118023593) has the molecular formula C27H33N11O and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine
• PubChem CID: 118023593
• Molecular Formula: C27H33N11O
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine
• SMILES: C[C@H](c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1
• InChI: InChI=1S/C27H33N11O/c1-20(21-5-3-2-4-6-21)22-13-29-26(30-14-22)36-8-10-37(11-9-36)27-32-19-31-25(35-27)34-23-15-33-38(17-23)18-24-16-28-7-12-39-24/h2-6,13-15,17,19-20,24,28H,7-12,16,18H2,1H3,(H,31,32,34,35)/t20-,24+/m1/s1
• InChIKey: MPIPXJIFIVOJRT-YKSBVNFPSA-N
• XLogP: 2.07
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine (CID 118023593) is N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine.

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

The canonical SMILES for N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine is C[C@H](c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1.

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

The InChIKey is MPIPXJIFIVOJRT-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H33N11O/c1-20(21-5-3-2-4-6-21)22-13-29-26(30-14-22)36-8-10-37(11-9-36)27-32-19-31-25(35-27)34-23-15-33-38(17-23)18-24-16-28-7-12-39-24/h2-6,13-15,17,19-20,24,28H,7-12,16,18H2,1H3,(H,31,32,34,35)/t20-,24+/m1/s1.

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

N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 527.64 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118023593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).