bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride

C46H43ClF6N12S2 — CID 158891455

IUPACbis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride
SMILESCl.N#Cc1cc2cc(CN[C@@H]3CC[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C3)ccc2[nH]1.N#Cc1cc2cc(CN[C@@H]3CC[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C3)ccc2[nH]1
InChIInChI=1S/2C23H21F3N6S.ClH/c2*24-23(25,26)9-18-8-19-21(29-12-30-22(19)33-18)32-16-3-2-15(7-16)28-11-13-1-4-20-14(5-13)6-17(10-27)31-20;/h2*1,4-6,8,12,15-16,28,31H,2-3,7,9,11H2,(H,29,30,32);1H/t2*15-,16-;/m11./s1
InChIKeyKDENBCDOGQKRNF-CVXYEZHBSA-N
MW977.51 g/mol
LogP10.97
Rot. Bonds12

About bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride

bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride (PubChem CID 158891455) has the molecular formula C46H43ClF6N12S2 and a molecular weight of 977.51 g/mol. Its IUPAC name is bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride.

Molecular Properties

Compound Namebis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride
PubChem CID158891455
Molecular FormulaC46H43ClF6N12S2
Molecular Weight977.51 g/mol
Exact Mass976.28
IUPAC Namebis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride
SMILESCl.N#Cc1cc2cc(CN[C@@H]3CC[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C3)ccc2[nH]1.N#Cc1cc2cc(CN[C@@H]3CC[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C3)ccc2[nH]1
InChIInChI=1S/2C23H21F3N6S.ClH/c2*24-23(25,26)9-18-8-19-21(29-12-30-22(19)33-18)32-16-3-2-15(7-16)28-11-13-1-4-20-14(5-13)6-17(10-27)31-20;/h2*1,4-6,8,12,15-16,28,31H,2-3,7,9,11H2,(H,29,30,32);1H/t2*15-,16-;/m11./s1
InChIKeyKDENBCDOGQKRNF-CVXYEZHBSA-N
XLogP10.97
TPSA178.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500977.51
LogP ≤ 510.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride?
The IUPAC name of bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride (CID 158891455) is bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride.
What is the SMILES notation for bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride?
The canonical SMILES for bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride is Cl.N#Cc1cc2cc(CN[C@@H]3CC[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C3)ccc2[nH]1.N#Cc1cc2cc(CN[C@@H]3CC[C@@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C3)ccc2[nH]1.
What is the InChIKey of bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride?
The InChIKey is KDENBCDOGQKRNF-CVXYEZHBSA-N. The full InChI is InChI=1S/2C23H21F3N6S.ClH/c2*24-23(25,26)9-18-8-19-21(29-12-30-22(19)33-18)32-16-3-2-15(7-16)28-11-13-1-4-20-14(5-13)6-17(10-27)31-20;/h2*1,4-6,8,12,15-16,28,31H,2-3,7,9,11H2,(H,29,30,32);1H/t2*15-,16-;/m11./s1.
What are the key properties of bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride?
bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride has a molecular weight of 977.51 g/mol, XLogP of 10.97, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[[[(1R,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1H-indole-2-carbonitrile);hydrochloride is sourced from PubChem (CID 158891455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).