8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C27H30ClF2N7O — CID 159517236

About 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 159517236) has the molecular formula C27H30ClF2N7O and a molecular weight of 542.03 g/mol. Its IUPAC name is 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 159517236
• Molecular Formula: C27H30ClF2N7O
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.22
• IUPAC Name: 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ocnc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C27H30ClF2N7O/c1-6-16-11-31-22-18(21(16)32-13-26(3,4)5)9-17(10-19(22)28)34-23(24-15(2)33-14-38-24)20-12-37(36-35-20)27(7-8-27)25(29)30/h1,9-12,14,23,25,34-36H,7-8,13H2,2-5H3,(H,31,32)/t23-/m1/s1
• InChIKey: IHTHCBARVAWVLK-HSZRJFAPSA-N
• XLogP: 5.74
• TPSA: 90.28 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	542.03
LogP ≤ 5	5.74
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 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 159517236) is 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ocnc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is IHTHCBARVAWVLK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClF2N7O/c1-6-16-11-31-22-18(21(16)32-13-26(3,4)5)9-17(10-19(22)28)34-23(24-15(2)33-14-38-24)20-12-37(36-35-20)27(7-8-27)25(29)30/h1,9-12,14,23,25,34-36H,7-8,13H2,2-5H3,(H,31,32)/t23-/m1/s1.

What are the key properties of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 542.03 g/mol, XLogP of 5.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 159517236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).