6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C33H34F2N8 — CID 157469475

About 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 157469475) has the molecular formula C33H34F2N8 and a molecular weight of 580.69 g/mol. Its IUPAC name is 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 157469475
• Molecular Formula: C33H34F2N8
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C(F)F)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C33H34F2N8/c1-7-20-17-38-29-21(16-36)14-22(15-25(29)28(20)39-19-32(2,3)4)40-30(24-10-8-12-26-23(24)11-9-13-37-26)27-18-43(42-41-27)33(5,6)31(34)35/h1,8-15,17-18,30-31,40-42H,19H2,2-6H3,(H,38,39)/t30-/m0/s1
• InChIKey: ZWLHYPHTKIJDKW-PMERELPUSA-N
• XLogP: 6.46
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 157469475) is 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C(F)F)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is ZWLHYPHTKIJDKW-PMERELPUSA-N. The full InChI is InChI=1S/C33H34F2N8/c1-7-20-17-38-29-21(16-36)14-22(15-25(29)28(20)39-19-32(2,3)4)40-30(24-10-8-12-26-23(24)11-9-13-37-26)27-18-43(42-41-27)33(5,6)31(34)35/h1,8-15,17-18,30-31,40-42H,19H2,2-6H3,(H,38,39)/t30-/m0/s1.

What are the key properties of 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 580.69 g/mol, XLogP of 6.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 157469475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).