N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine

C22H23F3N4S — CID 155544104

IUPACN-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine
SMILESFC(F)(F)Cc1cc2c(N3CCC(N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C22H23F3N4S/c23-22(24,25)12-16-10-18-20(26-13-27-21(18)30-16)29-8-6-15(7-9-29)28-19-11-17(19)14-4-2-1-3-5-14/h1-5,10,13,15,17,19,28H,6-9,11-12H2/t17-,19+/m1/s1
InChIKeyVURGVRRUQDUOHY-MJGOQNOKSA-N
MW432.52 g/mol
LogP4.91
Rot. Bonds5

About N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine

N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine (PubChem CID 155544104) has the molecular formula C22H23F3N4S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine
PubChem CID155544104
Molecular FormulaC22H23F3N4S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine
SMILESFC(F)(F)Cc1cc2c(N3CCC(N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C22H23F3N4S/c23-22(24,25)12-16-10-18-20(26-13-27-21(18)30-16)29-8-6-15(7-9-29)28-19-11-17(19)14-4-2-1-3-5-14/h1-5,10,13,15,17,19,28H,6-9,11-12H2/t17-,19+/m1/s1
InChIKeyVURGVRRUQDUOHY-MJGOQNOKSA-N
XLogP4.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ddp-225
CID 6918194
4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 72201086
5-((4-(6-Chlorothieno(2,3-d)pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile
CID 11502243
Thienopyrimidine deriv. 75
CID 6539984
Thienopyrimidine deriv. 24
CID 6540001
Thienopyrimidine deriv. 95
CID 6540028
11-Cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190905
(2s)-3-Phenyl-N~1~-[2-(Pyridin-4-Yl)-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Yl]propane-1,2-Diamine
CID 70702288
({[6-(4-Cyclopropylphenyl)thieno[2,3-D]pyrimidin-4-Yl]amino}methanediyl)bis(Phosphonic Acid)
CID 72376503
[[[6-[4-(2,2-Difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CID 72712789
[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
CID 90185749

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine (CID 155544104) is N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine is FC(F)(F)Cc1cc2c(N3CCC(N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1.
What is the InChIKey of N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
The InChIKey is VURGVRRUQDUOHY-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23F3N4S/c23-22(24,25)12-16-10-18-20(26-13-27-21(18)30-16)29-8-6-15(7-9-29)28-19-11-17(19)14-4-2-1-3-5-14/h1-5,10,13,15,17,19,28H,6-9,11-12H2/t17-,19+/m1/s1.
What are the key properties of N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 432.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-phenylcyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 155544104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).