3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

C24H30N12O — CID 58613341

About 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 58613341) has the molecular formula C24H30N12O and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
• PubChem CID: 58613341
• Molecular Formula: C24H30N12O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(N5CCNCC5)cc4)nc3N)ncn2)CC1
• InChI: InChI=1S/C24H30N12O/c25-7-6-22(37)35-11-1-10-34(14-15-35)20-16-21(29-17-28-20)36-23(26)31-24(32-36)30-18-2-4-19(5-3-18)33-12-8-27-9-13-33/h2-5,16-17,27H,1,6,8-15H2,(H3,26,30,31,32)
• InChIKey: KQUGFOICSWMEBR-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 157.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 58613341) is 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(N5CCNCC5)cc4)nc3N)ncn2)CC1.

What is the InChIKey of 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?

The InChIKey is KQUGFOICSWMEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N12O/c25-7-6-22(37)35-11-1-10-34(14-15-35)20-16-21(29-17-28-20)36-23(26)31-24(32-36)30-18-2-4-19(5-3-18)33-12-8-27-9-13-33/h2-5,16-17,27H,1,6,8-15H2,(H3,26,30,31,32).

What are the key properties of 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?

3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 502.59 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58613341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).