8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile

C29H28Cl2N8S — CID 153006799

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 153006799) has the molecular formula C29H28Cl2N8S and a molecular weight of 591.57 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 153006799
• Molecular Formula: C29H28Cl2N8S
• Molecular Weight: 591.57 g/mol
• Exact Mass: 590.15
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4cccs4)cc23)cc1Cl
• InChI: InChI=1S/C29H28Cl2N8S/c1-17-4-5-19(12-23(17)30)35-27-18(14-32)15-34-28-22(27)11-20(13-24(28)31)36-29(26-3-2-10-40-26)25-16-39(38-37-25)21-6-8-33-9-7-21/h2-5,10-13,15-16,21,29,33,36-38H,6-9H2,1H3,(H,34,35)/t29-/m1/s1
• InChIKey: UZGSAEHNUAKBQR-GDLZYMKVSA-N
• XLogP: 6.60
• TPSA: 100.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile (CID 153006799) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4cccs4)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is UZGSAEHNUAKBQR-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28Cl2N8S/c1-17-4-5-19(12-23(17)30)35-27-18(14-32)15-34-28-22(27)11-20(13-24(28)31)36-29(26-3-2-10-40-26)25-16-39(38-37-25)21-6-8-33-9-7-21/h2-5,10-13,15-16,21,29,33,36-38H,6-9H2,1H3,(H,34,35)/t29-/m1/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 591.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-thiophen-2-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 153006799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).