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

C28H32ClF2N7O — CID 157213431

IUPAC8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
SMILESC#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3nc(C)oc3C)cc2c1NCC(C)(C)C
InChIInChI=1S/C28H32ClF2N7O/c1-7-17-12-32-24-19(23(17)33-14-27(4,5)6)10-18(11-20(24)29)35-25(22-15(2)39-16(3)34-22)21-13-38(37-36-21)28(8-9-28)26(30)31/h1,10-13,25-26,35-37H,8-9,14H2,2-6H3,(H,32,33)/t25-/m1/s1
InChIKeyQXAOTRAPVNWTLT-RUZDIDTESA-N
MW556.06 g/mol
LogP6.05
Rot. Bonds8

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

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 157213431) has the molecular formula C28H32ClF2N7O and a molecular weight of 556.06 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

Compound Name8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
PubChem CID157213431
Molecular FormulaC28H32ClF2N7O
Molecular Weight556.06 g/mol
Exact Mass555.23
IUPAC Name8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
SMILESC#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3nc(C)oc3C)cc2c1NCC(C)(C)C
InChIInChI=1S/C28H32ClF2N7O/c1-7-17-12-32-24-19(23(17)33-14-27(4,5)6)10-18(11-20(24)29)35-25(22-15(2)39-16(3)34-22)21-13-38(37-36-21)28(8-9-28)26(30)31/h1,10-13,25-26,35-37H,8-9,14H2,2-6H3,(H,32,33)/t25-/m1/s1
InChIKeyQXAOTRAPVNWTLT-RUZDIDTESA-N
XLogP6.05
TPSA90.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 159836160
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
8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 160561426
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
8-chloro-6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 162370586
8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134212264
8-chloro-6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-fluoro-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 162370585
8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 159055506
8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
CID 159517238
8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 161345107
8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
CID 157255976
8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
CID 159715737

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
The IUPAC name of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 157213431) is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.
What is the SMILES notation for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
The canonical SMILES for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-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)c3nc(C)oc3C)cc2c1NCC(C)(C)C.
What is the InChIKey of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
The InChIKey is QXAOTRAPVNWTLT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32ClF2N7O/c1-7-17-12-32-24-19(23(17)33-14-27(4,5)6)10-18(11-20(24)29)35-25(22-15(2)39-16(3)34-22)21-13-38(37-36-21)28(8-9-28)26(30)31/h1,10-13,25-26,35-37H,8-9,14H2,2-6H3,(H,32,33)/t25-/m1/s1.
What are the key properties of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 556.06 g/mol, XLogP of 6.05, 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-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 157213431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).