(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol

C20H21F3N4OS — CID 90405631

IUPAC(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)/t16-,17-/m0/s1
InChIKeyJQXCZXYZCULNQO-IRXDYDNUSA-N
MW422.48 g/mol
LogP3.84
Rot. Bonds5

About (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol

(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 90405631) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID90405631
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)/t16-,17-/m0/s1
InChIKeyJQXCZXYZCULNQO-IRXDYDNUSA-N
XLogP3.84
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2525652
2-[Benzyl(thieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 2453882
1-Phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
CID 3894843
N-(3-ethenoxypropyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783159
2-[Butyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 4963499
N-(1-benzylpiperidin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1536777
5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine
CID 2808819
2-[[5-Phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4876691
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 46184985
1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 46212905
(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 49788361
(2S)-2-[(11-ethenylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]-2-phenylethanol
CID 49788364

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 90405631) is (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol is O[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is JQXCZXYZCULNQO-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 422.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 90405631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).