N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine

C27H34N10S — CID 70697595

About N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine

N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine (PubChem CID 70697595) has the molecular formula C27H34N10S and a molecular weight of 530.71 g/mol. Its IUPAC name is N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine.

Molecular Properties

• Compound Name: N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine
• PubChem CID: 70697595
• Molecular Formula: C27H34N10S
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.27
• IUPAC Name: N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine
• SMILES: CCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccn1
• InChI: InChI=1S/C27H34N10S/c1-3-34(4-2)16-7-17-37-25(23-8-5-6-12-29-23)32-33-27(37)38-24-11-15-30-26(31-24)36-20-18-35(19-21-36)22-9-13-28-14-10-22/h5-6,8-15H,3-4,7,16-21H2,1-2H3
• InChIKey: NNEGPFUPOXKLGT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 91.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?

The IUPAC name of N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine (CID 70697595) is N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine.

What is the SMILES notation for N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?

The canonical SMILES for N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine is CCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccn1.

What is the InChIKey of N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?

The InChIKey is NNEGPFUPOXKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10S/c1-3-34(4-2)16-7-17-37-25(23-8-5-6-12-29-23)32-33-27(37)38-24-11-15-30-26(31-24)36-20-18-35(19-21-36)22-9-13-28-14-10-22/h5-6,8-15H,3-4,7,16-21H2,1-2H3.

What are the key properties of N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?

N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine has a molecular weight of 530.71 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[3-pyridin-2-yl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine is sourced from PubChem (CID 70697595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).