6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile

C28H30FN7O2S — CID 140819477

IUPAC6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(S(C)(=O)=O)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C28H30FN7O2S/c1-28(2,3)16-32-25-18(13-30)14-31-27-22(25)11-20(12-24(27)39(4,37)38)33-26(17-5-7-19(29)8-6-17)23-15-36(35-34-23)21-9-10-21/h5-8,11-12,14-15,21,26,33H,9-10,16H2,1-4H3,(H,31,32)/i26D
InChIKeyPNECKTBDKSQNEJ-HKAOEGRMSA-N
MW548.67 g/mol
LogP5.23
Rot. Bonds8

About 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile

6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile (PubChem CID 140819477) has the molecular formula C28H30FN7O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile
PubChem CID140819477
Molecular FormulaC28H30FN7O2S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile
SMILES[2H]C(Nc1cc(S(C)(=O)=O)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C28H30FN7O2S/c1-28(2,3)16-32-25-18(13-30)14-31-27-22(25)11-20(12-24(27)39(4,37)38)33-26(17-5-7-19(29)8-6-17)23-15-36(35-34-23)21-9-10-21/h5-8,11-12,14-15,21,26,33H,9-10,16H2,1-4H3,(H,31,32)/i26D
InChIKeyPNECKTBDKSQNEJ-HKAOEGRMSA-N
XLogP5.23
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile
CID 158055946
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
CID 146540557
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
CID 158876281
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 158659705
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819405
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819608
4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 158581558
4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 140819359
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(1-phenylbutan-2-ylamino)quinoline-3-carbonitrile
CID 158292228
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
CID 157272448
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]quinoline-3-carbonitrile
CID 140819435
tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate
CID 140819602

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile?
The IUPAC name of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile (CID 140819477) is 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile?
The canonical SMILES for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile is [2H]C(Nc1cc(S(C)(=O)=O)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.
What is the InChIKey of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile?
The InChIKey is PNECKTBDKSQNEJ-HKAOEGRMSA-N. The full InChI is InChI=1S/C28H30FN7O2S/c1-28(2,3)16-32-25-18(13-30)14-31-27-22(25)11-20(12-24(27)39(4,37)38)33-26(17-5-7-19(29)8-6-17)23-15-36(35-34-23)21-9-10-21/h5-8,11-12,14-15,21,26,33H,9-10,16H2,1-4H3,(H,31,32)/i26D.
What are the key properties of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile?
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile has a molecular weight of 548.67 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile is sourced from PubChem (CID 140819477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).