8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C28H27ClN8S — CID 134196578

About 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196578) has the molecular formula C28H27ClN8S and a molecular weight of 543.10 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196578
• Molecular Formula: C28H27ClN8S
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.18
• IUPAC Name: 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4CC4)nn3)c3csc4cnccc34)cc12
• InChI: InChI=1S/C28H27ClN8S/c1-28(2,3)15-33-25-16(10-30)11-32-26-20(25)8-17(9-22(26)29)34-27(23-13-37(36-35-23)18-4-5-18)21-14-38-24-12-31-7-6-19(21)24/h6-9,11-14,18,27,34H,4-5,15H2,1-3H3,(H,32,33)/t27-/m0/s1
• InChIKey: MJHQFFBPQXUGPH-MHZLTWQESA-N
• XLogP: 6.96
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196578) is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4CC4)nn3)c3csc4cnccc34)cc12.

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

The InChIKey is MJHQFFBPQXUGPH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27ClN8S/c1-28(2,3)15-33-25-16(10-30)11-32-26-20(25)8-17(9-22(26)29)34-27(23-13-37(36-35-23)18-4-5-18)21-14-38-24-12-31-7-6-19(21)24/h6-9,11-14,18,27,34H,4-5,15H2,1-3H3,(H,32,33)/t27-/m0/s1.

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

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 543.10 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).