bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride

C56H61ClF6N10S2 — CID 160632205

IUPACbis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(NCc3ccccc3)cc2)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(NCc3ccccc3)cc2)C1.Cl
InChIInChI=1S/2C28H30F3N5S.ClH/c2*1-36(26-25-14-24(15-28(29,30)31)37-27(25)35-18-34-26)23-12-11-22(13-23)33-17-20-7-9-21(10-8-20)32-16-19-5-3-2-4-6-19;/h2*2-10,14,18,22-23,32-33H,11-13,15-17H2,1H3;1H/t2*22-,23+;/m00./s1
InChIKeyMAZXEYCHILCAII-WOJNTMLLSA-N
MW1087.75 g/mol
LogP13.53
Rot. Bonds18

About bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride

bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride (PubChem CID 160632205) has the molecular formula C56H61ClF6N10S2 and a molecular weight of 1087.75 g/mol. Its IUPAC name is bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride.

Molecular Properties

Compound Namebis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride
PubChem CID160632205
Molecular FormulaC56H61ClF6N10S2
Molecular Weight1087.75 g/mol
Exact Mass1086.41
IUPAC Namebis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(NCc3ccccc3)cc2)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(NCc3ccccc3)cc2)C1.Cl
InChIInChI=1S/2C28H30F3N5S.ClH/c2*1-36(26-25-14-24(15-28(29,30)31)37-27(25)35-18-34-26)23-12-11-22(13-23)33-17-20-7-9-21(10-8-20)32-16-19-5-3-2-4-6-19;/h2*2-10,14,18,22-23,32-33H,11-13,15-17H2,1H3;1H/t2*22-,23+;/m00./s1
InChIKeyMAZXEYCHILCAII-WOJNTMLLSA-N
XLogP13.53
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.75
LogP ≤ 513.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 86296300
N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 90453198
N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 86296883
N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 90453299
N1-[4-(trifluoromethyl)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
CID 2808514
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 155536566
4-[3-[4-[6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile
CID 155559584
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 155565561
N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 155565870
11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155569155
6-(2,2,2-trifluoroethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine
CID 86296693
1-Benzyl-N-{6-ethylthieno[2,3-D]pyrimidin-4-YL}piperidin-4-amine
CID 29717880

Frequently Asked Questions

What is the IUPAC name of bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride?
The IUPAC name of bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride (CID 160632205) is bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride.
What is the SMILES notation for bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride?
The canonical SMILES for bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(NCc3ccccc3)cc2)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(NCc3ccccc3)cc2)C1.Cl.
What is the InChIKey of bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride?
The InChIKey is MAZXEYCHILCAII-WOJNTMLLSA-N. The full InChI is InChI=1S/2C28H30F3N5S.ClH/c2*1-36(26-25-14-24(15-28(29,30)31)37-27(25)35-18-34-26)23-12-11-22(13-23)33-17-20-7-9-21(10-8-20)32-16-19-5-3-2-4-6-19;/h2*2-10,14,18,22-23,32-33H,11-13,15-17H2,1H3;1H/t2*22-,23+;/m00./s1.
What are the key properties of bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride?
bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride has a molecular weight of 1087.75 g/mol, XLogP of 13.53, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cis-(1S,3R)-1-N-[[4-(benzylamino)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine);hydrochloride is sourced from PubChem (CID 160632205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).