bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride

C51H72Cl2F4N8OS2 — CID 159017325

IUPACbis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride
SMILESCC(C)Cc1cc2c(NC3CCN(C(C)c4cc(F)cc(F)c4)CC3)ncnc2s1.CC(C)Cc1cc2c(NC3CCN(C(C)c4cc(F)cc(F)c4)CC3)ncnc2s1.CCC.CCO.Cl.Cl
InChIInChI=1S/2C23H28F2N4S.C3H8.C2H6O.2ClH/c2*1-14(2)8-20-12-21-22(26-13-27-23(21)30-20)28-19-4-6-29(7-5-19)15(3)16-9-17(24)11-18(25)10-16;1-3-2;1-2-3;;/h2*9-15,19H,4-8H2,1-3H3,(H,26,27,28);3H2,1-2H3;3H,2H2,1H3;2*1H
InChIKeyBFQUZVSXHFBQLW-UHFFFAOYSA-N
MW1024.22 g/mol
LogP13.87
Rot. Bonds12

About bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride

bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride (PubChem CID 159017325) has the molecular formula C51H72Cl2F4N8OS2 and a molecular weight of 1024.22 g/mol. Its IUPAC name is bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride.

Molecular Properties

Compound Namebis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride
PubChem CID159017325
Molecular FormulaC51H72Cl2F4N8OS2
Molecular Weight1024.22 g/mol
Exact Mass1022.46
IUPAC Namebis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride
SMILESCC(C)Cc1cc2c(NC3CCN(C(C)c4cc(F)cc(F)c4)CC3)ncnc2s1.CC(C)Cc1cc2c(NC3CCN(C(C)c4cc(F)cc(F)c4)CC3)ncnc2s1.CCC.CCO.Cl.Cl
InChIInChI=1S/2C23H28F2N4S.C3H8.C2H6O.2ClH/c2*1-14(2)8-20-12-21-22(26-13-27-23(21)30-20)28-19-4-6-29(7-5-19)15(3)16-9-17(24)11-18(25)10-16;1-3-2;1-2-3;;/h2*9-15,19H,4-8H2,1-3H3,(H,26,27,28);3H2,1-2H3;3H,2H2,1H3;2*1H
InChIKeyBFQUZVSXHFBQLW-UHFFFAOYSA-N
XLogP13.87
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.22
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

6-methyl-N-[1-(2-methylpropyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine
CID 133408683
1-[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 133406532
3-[4-(cyclooctylamino)thieno[2,3-d]pyrimidin-6-yl]propan-1-ol
CID 139931150
N-(1-ethylsulfonylpiperidin-4-yl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 133408749
6-ethyl-N-(1-phenylpyrrolidin-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 133292367
3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
CID 86296301
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 61233127
N-[1-(1-phenylethyl)piperidin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 167893642
6-ethyl-N-(3-methoxycyclohexyl)thieno[2,3-d]pyrimidin-4-amine
CID 133399232
N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 118591831
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 133282185
N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride
CID 139931104

Frequently Asked Questions

What is the IUPAC name of bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride?
The IUPAC name of bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride (CID 159017325) is bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride.
What is the SMILES notation for bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride?
The canonical SMILES for bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride is CC(C)Cc1cc2c(NC3CCN(C(C)c4cc(F)cc(F)c4)CC3)ncnc2s1.CC(C)Cc1cc2c(NC3CCN(C(C)c4cc(F)cc(F)c4)CC3)ncnc2s1.CCC.CCO.Cl.Cl.
What is the InChIKey of bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride?
The InChIKey is BFQUZVSXHFBQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28F2N4S.C3H8.C2H6O.2ClH/c2*1-14(2)8-20-12-21-22(26-13-27-23(21)30-20)28-19-4-6-29(7-5-19)15(3)16-9-17(24)11-18(25)10-16;1-3-2;1-2-3;;/h2*9-15,19H,4-8H2,1-3H3,(H,26,27,28);3H2,1-2H3;3H,2H2,1H3;2*1H.
What are the key properties of bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride?
bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride has a molecular weight of 1024.22 g/mol, XLogP of 13.87, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-[1-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine);ethanol;propane;dihydrochloride is sourced from PubChem (CID 159017325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).