(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane

C44H66F3N9O2 — CID 172596310

About (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane

(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane (PubChem CID 172596310) has the molecular formula C44H66F3N9O2 and a molecular weight of 810.07 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
• PubChem CID: 172596310
• Molecular Formula: C44H66F3N9O2
• Molecular Weight: 810.07 g/mol
• Exact Mass: 809.53
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
• SMILES: CC(C)C.[H]/N=C1/C(c2nc(N)cc(C)c2C(F)(F)F)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2/C1=C/C
• InChI: InChI=1S/C40H56F3N9O2.C4H10/c1-8-11-13-14-17-39(5,16-12-9-2)24-54-38-48-30-22-28(35-33(40(41,42)43)25(4)20-31(45)49-35)34(46)27(10-3)32(30)36(50-38)52-19-15-18-47-26(23-52)21-29(44)37(53)51(6)7;1-4(2)3/h10,20-22,46H,8-9,11-19,23-24,44H2,1-7H3,(H2,45,49);4H,1-3H3/b27-10-,29-21-,46-34+
• InChIKey: KUIKTQJIKYMVFP-OSIDISTHSA-N
• XLogP: 9.55
• TPSA: 159.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.07
LogP ≤ 5	9.55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane?

The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane (CID 172596310) is (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane.

What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane?

The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane is CC(C)C.[H]/N=C1/C(c2nc(N)cc(C)c2C(F)(F)F)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2/C1=C/C.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane?

The InChIKey is KUIKTQJIKYMVFP-OSIDISTHSA-N. The full InChI is InChI=1S/C40H56F3N9O2.C4H10/c1-8-11-13-14-17-39(5,16-12-9-2)24-54-38-48-30-22-28(35-33(40(41,42)43)25(4)20-31(45)49-35)34(46)27(10-3)32(30)36(50-38)52-19-15-18-47-26(23-52)21-29(44)37(53)51(6)7;1-4(2)3/h10,20-22,46H,8-9,11-19,23-24,44H2,1-7H3,(H2,45,49);4H,1-3H3/b27-10-,29-21-,46-34+;.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane?

(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane has a molecular weight of 810.07 g/mol, XLogP of 9.55, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane is sourced from PubChem (CID 172596310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).