8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C26H29ClN8O — CID 134212083

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212083) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212083
• Molecular Formula: C26H29ClN8O
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3)cc12
• InChI: InChI=1S/C26H29ClN8O/c1-26(2,3)15-31-23-17(9-28)11-30-25-20(23)7-18(8-21(25)27)32-24(16-5-4-6-29-10-16)22-12-35(34-33-22)19-13-36-14-19/h4-8,10-12,19,24,32-34H,13-15H2,1-3H3,(H,30,31)/t24-/m0/s1
• InChIKey: OSMACPQKHKKVSV-DEOSSOPVSA-N
• XLogP: 4.33
• TPSA: 110.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212083) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3)cc12.

What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is OSMACPQKHKKVSV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-26(2,3)15-31-23-17(9-28)11-30-25-20(23)7-18(8-21(25)27)32-24(16-5-4-6-29-10-16)22-12-35(34-33-22)19-13-36-14-19/h4-8,10-12,19,24,32-34H,13-15H2,1-3H3,(H,30,31)/t24-/m0/s1.

What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 505.03 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).