6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile

C35H38ClN9 — CID 134196863

About 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile (PubChem CID 134196863) has the molecular formula C35H38ClN9 and a molecular weight of 620.21 g/mol. Its IUPAC name is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile
• PubChem CID: 134196863
• Molecular Formula: C35H38ClN9
• Molecular Weight: 620.21 g/mol
• Exact Mass: 619.29
• IUPAC Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile
• SMILES: CC(Nc1c(C#N)cnc2c(Cl)cc(NC(c3cccnc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc12)c1ccccc1
• InChI: InChI=1S/C35H38ClN9/c1-23(24-9-6-5-7-10-24)40-32-26(19-37)21-39-34-29(32)17-27(18-30(34)36)41-33(25-11-8-14-38-20-25)31-22-45(43-42-31)28-12-15-44(16-13-28)35(2,3)4/h5-11,14,17-18,20-23,28,33,41H,12-13,15-16H2,1-4H3,(H,39,40)
• InChIKey: JYTOJVTXINFYPW-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.21
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile (CID 134196863) is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile is CC(Nc1c(C#N)cnc2c(Cl)cc(NC(c3cccnc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc12)c1ccccc1.

What is the InChIKey of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile?

The InChIKey is JYTOJVTXINFYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN9/c1-23(24-9-6-5-7-10-24)40-32-26(19-37)21-39-34-29(32)17-27(18-30(34)36)41-33(25-11-8-14-38-20-25)31-22-45(43-42-31)28-12-15-44(16-13-28)35(2,3)4/h5-11,14,17-18,20-23,28,33,41H,12-13,15-16H2,1-4H3,(H,39,40).

What are the key properties of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile?

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile has a molecular weight of 620.21 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).