(4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile

C30H26ClFN8 — CID 140900244

About (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile

(4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile (PubChem CID 140900244) has the molecular formula C30H26ClFN8 and a molecular weight of 554.05 g/mol. Its IUPAC name is (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile.

Molecular Properties

• Compound Name: (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile
• PubChem CID: 140900244
• Molecular Formula: C30H26ClFN8
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.20
• IUPAC Name: (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncnc(N[C@H](CCC#N)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C30H26ClFN8/c31-25-16-22(36-28(20-8-10-21(32)11-9-20)27-17-40(39-38-27)23-12-13-23)15-24-29(25)34-18-35-30(24)37-26(7-4-14-33)19-5-2-1-3-6-19/h1-3,5-6,8-11,15-18,23,26,28,36H,4,7,12-13H2,(H,34,35,37)/t26-,28+/m1/s1/i28D
• InChIKey: LMGXIJOACLYHHX-WCWZMROUSA-N
• XLogP: 7.01
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile?

The IUPAC name of (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile (CID 140900244) is (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile.

What is the SMILES notation for (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile?

The canonical SMILES for (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile is [2H][C@](Nc1cc(Cl)c2ncnc(N[C@H](CCC#N)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.

What is the InChIKey of (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile?

The InChIKey is LMGXIJOACLYHHX-WCWZMROUSA-N. The full InChI is InChI=1S/C30H26ClFN8/c31-25-16-22(36-28(20-8-10-21(32)11-9-20)27-17-40(39-38-27)23-12-13-23)15-24-29(25)34-18-35-30(24)37-26(7-4-14-33)19-5-2-1-3-6-19/h1-3,5-6,8-11,15-18,23,26,28,36H,4,7,12-13H2,(H,34,35,37)/t26-,28+/m1/s1/i28D.

What are the key properties of (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile?

(4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile has a molecular weight of 554.05 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinazolin-4-yl]amino]-4-phenylbutanenitrile is sourced from PubChem (CID 140900244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).