2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C27H39N7O3S — CID 25174941

About 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 25174941) has the molecular formula C27H39N7O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 25174941
• Molecular Formula: C27H39N7O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(C(=O)CN3CCC(CO)CC3)CC2)n1
• InChI: InChI=1S/C27H39N7O3S/c1-38-27-29-24(28-22-2-4-23(5-3-22)32-14-16-37-17-15-32)18-25(30-27)33-10-12-34(13-11-33)26(36)19-31-8-6-21(20-35)7-9-31/h2-5,18,21,35H,6-17,19-20H2,1H3,(H,28,29,30)
• InChIKey: XEPKKIBNKPXPGR-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 25174941) is 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(C(=O)CN3CCC(CO)CC3)CC2)n1.

What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is XEPKKIBNKPXPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-38-27-29-24(28-22-2-4-23(5-3-22)32-14-16-37-17-15-32)18-25(30-27)33-10-12-34(13-11-33)26(36)19-31-8-6-21(20-35)7-9-31/h2-5,18,21,35H,6-17,19-20H2,1H3,(H,28,29,30).

What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 541.72 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25174941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).