N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine

C43H73N9O4 — CID 171638607

About N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine

N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine (PubChem CID 171638607) has the molecular formula C43H73N9O4 and a molecular weight of 780.12 g/mol. Its IUPAC name is N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine
• PubChem CID: 171638607
• Molecular Formula: C43H73N9O4
• Molecular Weight: 780.12 g/mol
• Exact Mass: 779.58
• IUPAC Name: N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine
• SMILES: CN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(CCN2CCCCC2)nn1
• InChI: InChI=1S/C43H73N9O4/c1-43(2,3)36-14-16-38(17-15-36)50(5)35-41-45-40-13-8-7-12-39(40)42(46-41)44-19-11-20-49(4)24-26-53-28-30-55-32-33-56-31-29-54-27-25-52-34-37(47-48-52)18-23-51-21-9-6-10-22-51/h7-8,12-13,34,36,38H,6,9-11,14-33,35H2,1-5H3,(H,44,45,46)
• InChIKey: DZXQDEJFHFFQLW-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 115.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.12
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine?

The IUPAC name of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine (CID 171638607) is N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine.

What is the SMILES notation for N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine?

The canonical SMILES for N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine is CN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(CCN2CCCCC2)nn1.

What is the InChIKey of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine?

The InChIKey is DZXQDEJFHFFQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73N9O4/c1-43(2,3)36-14-16-38(17-15-36)50(5)35-41-45-40-13-8-7-12-39(40)42(46-41)44-19-11-20-49(4)24-26-53-28-30-55-32-33-56-31-29-54-27-25-52-34-37(47-48-52)18-23-51-21-9-6-10-22-51/h7-8,12-13,34,36,38H,6,9-11,14-33,35H2,1-5H3,(H,44,45,46).

What are the key properties of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine?

N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine has a molecular weight of 780.12 g/mol, XLogP of 5.79, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine is sourced from PubChem (CID 171638607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).