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

C28H29Cl2F2N7 — CID 160759397

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

8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 160759397) has the molecular formula C28H29Cl2F2N7 and a molecular weight of 573.50 g/mol. Its IUPAC name is 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 160759397
• Molecular Formula: C28H29Cl2F2N7
• Molecular Weight: 573.50 g/mol
• Exact Mass: 572.19
• IUPAC Name: 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2(C(F)F)CC2)NN1)c1cccnc1Cl
• InChI: InChI=1S/C28H29Cl2F2N7/c1-5-16-13-34-23-19(22(16)35-15-27(2,3)4)11-17(12-20(23)29)36-24(18-7-6-10-33-25(18)30)21-14-39(38-37-21)28(8-9-28)26(31)32/h1,6-7,10-14,24,26,36-38H,8-9,15H2,2-4H3,(H,34,35)/t24-/m1/s1/i24D
• InChIKey: DRUAEPSPGOKAQS-VNFZBKMJSA-N
• XLogP: 6.49
• TPSA: 77.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 160759397) is 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

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

The canonical SMILES for 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is [2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2(C(F)F)CC2)NN1)c1cccnc1Cl.

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

The InChIKey is DRUAEPSPGOKAQS-VNFZBKMJSA-N. The full InChI is InChI=1S/C28H29Cl2F2N7/c1-5-16-13-34-23-19(22(16)35-15-27(2,3)4)11-17(12-20(23)29)36-24(18-7-6-10-33-25(18)30)21-14-39(38-37-21)28(8-9-28)26(31)32/h1,6-7,10-14,24,26,36-38H,8-9,15H2,2-4H3,(H,34,35)/t24-/m1/s1/i24D.

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

8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 573.50 g/mol, XLogP of 6.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 160759397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).