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

C31H42N8O2 — CID 11801648

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

6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile (PubChem CID 11801648) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile.

Molecular Properties

• Compound Name: 6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile
• PubChem CID: 11801648
• Molecular Formula: C31H42N8O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.34
• IUPAC Name: 6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile
• SMILES: C=CCNc1nc(NCC=C)nc(N2CCC(NCC#CCC(C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1
• InChI: InChI=1S/C31H42N8O2/c1-7-16-34-28-36-29(35-17-8-2)38-30(37-28)39-19-13-25(14-20-39)33-18-10-9-15-31(22-32,23(3)4)24-11-12-26(40-5)27(21-24)41-6/h7-8,11-12,21,23,25,33H,1-2,13-20H2,3-6H3,(H2,34,35,36,37,38)
• InChIKey: SHHTUPUZYINCHV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 120.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile (CID 11801648) is 6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile.

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

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

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

The InChIKey is SHHTUPUZYINCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O2/c1-7-16-34-28-36-29(35-17-8-2)38-30(37-28)39-19-13-25(14-20-39)33-18-10-9-15-31(22-32,23(3)4)24-11-12-26(40-5)27(21-24)41-6/h7-8,11-12,21,23,25,33H,1-2,13-20H2,3-6H3,(H2,34,35,36,37,38).

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

6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile has a molecular weight of 558.73 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylhex-4-ynenitrile is sourced from PubChem (CID 11801648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).