5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

C30H44N8O2 — CID 10650959

About 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 10650959) has the molecular formula C30H44N8O2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
• PubChem CID: 10650959
• Molecular Formula: C30H44N8O2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.36
• IUPAC Name: 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
• SMILES: C=CCNc1nc(NCC=C)nc(N2CCC(NCCCC(C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1
• InChI: InChI=1S/C30H44N8O2/c1-7-15-33-27-35-28(34-16-8-2)37-29(36-27)38-18-12-24(13-19-38)32-17-9-14-30(21-31,22(3)4)23-10-11-25(39-5)26(20-23)40-6/h7-8,10-11,20,22,24,32H,1-2,9,12-19H2,3-6H3,(H2,33,34,35,36,37)
• InChIKey: OACFJGMVFCPRHB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 120.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?

The IUPAC name of 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 10650959) is 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

What is the SMILES notation for 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?

The canonical SMILES for 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is C=CCNc1nc(NCC=C)nc(N2CCC(NCCCC(C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1.

What is the InChIKey of 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?

The InChIKey is OACFJGMVFCPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O2/c1-7-15-33-27-35-28(34-16-8-2)37-29(36-27)38-18-12-24(13-19-38)32-17-9-14-30(21-31,22(3)4)23-10-11-25(39-5)26(20-23)40-6/h7-8,10-11,20,22,24,32H,1-2,9,12-19H2,3-6H3,(H2,33,34,35,36,37).

What are the key properties of 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?

5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 548.74 g/mol, XLogP of 4.54, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 10650959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).