8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C28H29Cl2N7O2 — CID 140819725

About 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 140819725) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 567.50 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 140819725
• Molecular Formula: C28H29Cl2N7O2
• Molecular Weight: 567.50 g/mol
• Exact Mass: 566.18
• IUPAC Name: 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2(CO)COC2)nn1)c1ccccc1Cl
• InChI: InChI=1S/C28H29Cl2N7O2/c1-27(2,3)13-33-24-17(10-31)11-32-25-20(24)8-18(9-22(25)30)34-26(19-6-4-5-7-21(19)29)23-12-37(36-35-23)28(14-38)15-39-16-28/h4-9,11-12,26,34,38H,13-16H2,1-3H3,(H,32,33)/t26-/m1/s1/i26D
• InChIKey: FLSFKYGVTBUEPF-GLXVQZRCSA-N
• XLogP: 5.38
• TPSA: 120.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 140819725) is 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cn(C2(CO)COC2)nn1)c1ccccc1Cl.

What is the InChIKey of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is FLSFKYGVTBUEPF-GLXVQZRCSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-27(2,3)13-33-24-17(10-31)11-32-25-20(24)8-18(9-22(25)30)34-26(19-6-4-5-7-21(19)29)23-12-37(36-35-23)28(14-38)15-39-16-28/h4-9,11-12,26,34,38H,13-16H2,1-3H3,(H,32,33)/t26-/m1/s1/i26D.

What are the key properties of 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 567.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 140819725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).