8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H37ClN8OS — CID 134212029

IUPAC8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12
InChIInChI=1S/C31H37ClN8OS/c1-31(2,3)17-35-28-18(10-33)11-34-29-23(28)8-19(9-25(29)32)36-30(26-12-40(38-37-26)20-4-5-20)24-16-42-27-13-39(7-6-22(24)27)21-14-41-15-21/h8-9,11-12,16,20-21,30,36-38H,4-7,13-15,17H2,1-3H3,(H,34,35)
InChIKeyGDDLPRYSOFTDGY-UHFFFAOYSA-N
MW605.21 g/mol
LogP5.52
Rot. Bonds8

About 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134212029) has the molecular formula C31H37ClN8OS and a molecular weight of 605.21 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134212029
Molecular FormulaC31H37ClN8OS
Molecular Weight605.21 g/mol
Exact Mass604.25
IUPAC Name8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12
InChIInChI=1S/C31H37ClN8OS/c1-31(2,3)17-35-28-18(10-33)11-34-29-23(28)8-19(9-25(29)32)36-30(26-12-40(38-37-26)20-4-5-20)24-16-42-27-13-39(7-6-22(24)27)21-14-41-15-21/h8-9,11-12,16,20-21,30,36-38H,4-7,13-15,17H2,1-3H3,(H,34,35)
InChIKeyGDDLPRYSOFTDGY-UHFFFAOYSA-N
XLogP5.52
TPSA100.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.21
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134212029) is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc12.
What is the InChIKey of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is GDDLPRYSOFTDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN8OS/c1-31(2,3)17-35-28-18(10-33)11-34-29-23(28)8-19(9-25(29)32)36-30(26-12-40(38-37-26)20-4-5-20)24-16-42-27-13-39(7-6-22(24)27)21-14-41-15-21/h8-9,11-12,16,20-21,30,36-38H,4-7,13-15,17H2,1-3H3,(H,34,35).
What are the key properties of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 605.21 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).