2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C27H37N9O2 — CID 89416788

About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416788) has the molecular formula C27H37N9O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
• PubChem CID: 89416788
• Molecular Formula: C27H37N9O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.31
• IUPAC Name: 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
• SMILES: [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CCO)CC3)cc2)c1C(N)=O
• InChI: InChI=1S/C27H37N9O2/c28-9-5-21-7-11-36(12-8-21)27-32-23(19-29)24(25(30)38)26(33-27)31-22-3-1-20(2-4-22)6-10-34-13-15-35(16-14-34)17-18-37/h1-4,19,21,29,37H,5-8,10-18H2,(H2,30,38)(H,31,32,33)/b29-19+
• InChIKey: KTPXXXTUVSXPIH-VUTHCHCSSA-N
• XLogP: 1.60
• TPSA: 158.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?

The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416788) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CCO)CC3)cc2)c1C(N)=O.

What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?

The InChIKey is KTPXXXTUVSXPIH-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H37N9O2/c28-9-5-21-7-11-36(12-8-21)27-32-23(19-29)24(25(30)38)26(33-27)31-22-3-1-20(2-4-22)6-10-34-13-15-35(16-14-34)17-18-37/h1-4,19,21,29,37H,5-8,10-18H2,(H2,30,38)(H,31,32,33)/b29-19+.

What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 1.60, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).