8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile

C29H29ClN8 — CID 140819565

About 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile

8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile (PubChem CID 140819565) has the molecular formula C29H29ClN8 and a molecular weight of 526.07 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile
• PubChem CID: 140819565
• Molecular Formula: C29H29ClN8
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.23
• IUPAC Name: 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC3(C)CCC3)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1
• InChI: InChI=1S/C29H29ClN8/c1-29(8-3-9-29)17-34-26-20(14-32)15-33-28-23(26)11-21(12-24(28)30)35-27(19-5-2-4-18(10-19)13-31)25-16-38(37-36-25)22-6-7-22/h2,4-5,10-12,15-16,22,27,35-37H,3,6-9,17H2,1H3,(H,33,34)/i27D
• InChIKey: SCIHYNGCJHRWDO-BPVCDHNKSA-N
• XLogP: 5.72
• TPSA: 111.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile (CID 140819565) is 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC3(C)CCC3)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1.

What is the InChIKey of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile?

The InChIKey is SCIHYNGCJHRWDO-BPVCDHNKSA-N. The full InChI is InChI=1S/C29H29ClN8/c1-29(8-3-9-29)17-34-26-20(14-32)15-33-28-23(26)11-21(12-24(28)30)35-27(19-5-2-4-18(10-19)13-31)25-16-38(37-36-25)22-6-7-22/h2,4-5,10-12,15-16,22,27,35-37H,3,6-9,17H2,1H3,(H,33,34)/i27D.

What are the key properties of 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile?

8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 526.07 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).