6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile

C26H27FN8 — CID 146540557

IUPAC6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
SMILES[2H]C(Nc1cc(C#N)c2ncnc(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C26H27FN8/c1-26(2,3)14-29-25-21-11-19(10-17(12-28)23(21)30-15-31-25)32-24(16-4-6-18(27)7-5-16)22-13-35(34-33-22)20-8-9-20/h4-7,10-11,13,15,20,24,32H,8-9,14H2,1-3H3,(H,29,30,31)/i24D
InChIKeyZEUWUUJAEHFIQN-CORJAIEOSA-N
MW471.56 g/mol
LogP5.23
Rot. Bonds7

About 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile

6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile (PubChem CID 146540557) has the molecular formula C26H27FN8 and a molecular weight of 471.56 g/mol. Its IUPAC name is 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile.

Molecular Properties

Compound Name6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
PubChem CID146540557
Molecular FormulaC26H27FN8
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
SMILES[2H]C(Nc1cc(C#N)c2ncnc(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C26H27FN8/c1-26(2,3)14-29-25-21-11-19(10-17(12-28)23(21)30-15-31-25)32-24(16-4-6-18(27)7-5-16)22-13-35(34-33-22)20-8-9-20/h4-7,10-11,13,15,20,24,32H,8-9,14H2,1-3H3,(H,29,30,31)/i24D
InChIKeyZEUWUUJAEHFIQN-CORJAIEOSA-N
XLogP5.23
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
The IUPAC name of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile (CID 146540557) is 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile.
What is the SMILES notation for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
The canonical SMILES for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile is [2H]C(Nc1cc(C#N)c2ncnc(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.
What is the InChIKey of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
The InChIKey is ZEUWUUJAEHFIQN-CORJAIEOSA-N. The full InChI is InChI=1S/C26H27FN8/c1-26(2,3)14-29-25-21-11-19(10-17(12-28)23(21)30-15-31-25)32-24(16-4-6-18(27)7-5-16)22-13-35(34-33-22)20-8-9-20/h4-7,10-11,13,15,20,24,32H,8-9,14H2,1-3H3,(H,29,30,31)/i24D.
What are the key properties of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile has a molecular weight of 471.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile is sourced from PubChem (CID 146540557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).