3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol

C22H29F3N4O2S — CID 169140158

IUPAC3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cnc(NCC(O)C(F)(F)F)nc2)[C@@H](C)C1
InChIInChI=1S/C22H29F3N4O2S/c1-3-16-8-17-18(32-16)4-7-31-21(17)5-6-29(14(2)9-21)13-15-10-26-20(27-11-15)28-12-19(30)22(23,24)25/h8,10-11,14,19,30H,3-7,9,12-13H2,1-2H3,(H,26,27,28)/t14-,19?,21+/m0/s1
InChIKeyZPILQJHQQRUZPX-XTAYQOGCSA-N
MW470.56 g/mol
LogP3.89
Rot. Bonds6

About 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol

3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 169140158) has the molecular formula C22H29F3N4O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID169140158
Molecular FormulaC22H29F3N4O2S
Molecular Weight470.56 g/mol
Exact Mass470.20
IUPAC Name3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cnc(NCC(O)C(F)(F)F)nc2)[C@@H](C)C1
InChIInChI=1S/C22H29F3N4O2S/c1-3-16-8-17-18(32-16)4-7-31-21(17)5-6-29(14(2)9-21)13-15-10-26-20(27-11-15)28-12-19(30)22(23,24)25/h8,10-11,14,19,30H,3-7,9,12-13H2,1-2H3,(H,26,27,28)/t14-,19?,21+/m0/s1
InChIKeyZPILQJHQQRUZPX-XTAYQOGCSA-N
XLogP3.89
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 169140158) is 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cnc(NCC(O)C(F)(F)F)nc2)[C@@H](C)C1.
What is the InChIKey of 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZPILQJHQQRUZPX-XTAYQOGCSA-N. The full InChI is InChI=1S/C22H29F3N4O2S/c1-3-16-8-17-18(32-16)4-7-31-21(17)5-6-29(14(2)9-21)13-15-10-26-20(27-11-15)28-12-19(30)22(23,24)25/h8,10-11,14,19,30H,3-7,9,12-13H2,1-2H3,(H,26,27,28)/t14-,19?,21+/m0/s1.
What are the key properties of 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 470.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 169140158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).