1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;hydrochloride

C28H27ClF3N5OS — CID 162463338

IUPAC1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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)C1CCC(NCc2ccc(-c3cnc4ccoc4c3)cc2)C1.Cl
InChIInChI=1S/C28H26F3N5OS.ClH/c1-36(26-23-12-22(13-28(29,30)31)38-27(23)35-16-34-26)21-7-6-20(11-21)32-14-17-2-4-18(5-3-17)19-10-25-24(33-15-19)8-9-37-25;/h2-5,8-10,12,15-16,20-21,32H,6-7,11,13-14H2,1H3;1H
InChIKeyAICWSJBBYCXMBL-UHFFFAOYSA-N
MW574.07 g/mol
LogP7.17
Rot. Bonds7

About 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;hydrochloride

1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 162463338) has the molecular formula C28H27ClF3N5OS and a molecular weight of 574.07 g/mol. Its IUPAC name is 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 Name1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;hydrochloride
PubChem CID162463338
Molecular FormulaC28H27ClF3N5OS
Molecular Weight574.07 g/mol
Exact Mass573.16
IUPAC Name1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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)C1CCC(NCc2ccc(-c3cnc4ccoc4c3)cc2)C1.Cl
InChIInChI=1S/C28H26F3N5OS.ClH/c1-36(26-23-12-22(13-28(29,30)31)38-27(23)35-16-34-26)21-7-6-20(11-21)32-14-17-2-4-18(5-3-17)19-10-25-24(33-15-19)8-9-37-25;/h2-5,8-10,12,15-16,20-21,32H,6-7,11,13-14H2,1H3;1H
InChIKeyAICWSJBBYCXMBL-UHFFFAOYSA-N
XLogP7.17
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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

2-Amino-N-furo[3,2-b]pyridin-7-yl-5-(5-morpholin-4-ylmethyl-thiophen-2-yl)-nicotinamide
CID 71061239
US9670196, 1.5 4-(1-(5-(6-(furo[3,2-b]pyridin-5-ylamino)-4-methylpyridin-2-yl)thiazol-2-yl)-1-hydroxyethyl)benzoic acid
CID 122670169
2-[1-(3-Phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799673
2-[1-[3-[(Dimethylamino)methyl]furo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799725
6-Methylsulfanyl-2-[1-[3-(trifluoromethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
CID 23293798
2-[1-[3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293874
6-Methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
CID 23293915
2-[5-(Difluoromethyl)furan-2-yl]-6-[(3-methoxypyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 45274944
2-[1-[3-[(Dimethylamino)methyl]furo[2,3-c]pyridin-7-yl]ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 54084963
N-[4-[2-(3-formylpyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58612065
6-Methylsulfanyl-2-[2-[3-(trifluoromethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
CID 67600277
6-Methylsulfanyl-2-[2-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
CID 67601283

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;hydrochloride (CID 162463338) is 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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)C1CCC(NCc2ccc(-c3cnc4ccoc4c3)cc2)C1.Cl.
What is the InChIKey of 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 AICWSJBBYCXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5OS.ClH/c1-36(26-23-12-22(13-28(29,30)31)38-27(23)35-16-34-26)21-7-6-20(11-21)32-14-17-2-4-18(5-3-17)19-10-25-24(33-15-19)8-9-37-25;/h2-5,8-10,12,15-16,20-21,32H,6-7,11,13-14H2,1H3;1H.
What are the key properties of 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;hydrochloride?
1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 574.07 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)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 162463338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).