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

C21H27F3N4O2S — CID 169139913

IUPAC3-[[5-[(2-ethylspiro[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)CCOC21CCN(Cc2cnc(NCC(O)C(F)(F)F)nc2)CC1
InChIInChI=1S/C21H27F3N4O2S/c1-2-15-9-16-17(31-15)3-8-30-20(16)4-6-28(7-5-20)13-14-10-25-19(26-11-14)27-12-18(29)21(22,23)24/h9-11,18,29H,2-8,12-13H2,1H3,(H,25,26,27)
InChIKeySXWBWACJRUKBOW-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.50
Rot. Bonds6

About 3-[[5-[(2-ethylspiro[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-ethylspiro[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 169139913) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[[5-[(2-ethylspiro[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-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID169139913
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC Name3-[[5-[(2-ethylspiro[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)CCOC21CCN(Cc2cnc(NCC(O)C(F)(F)F)nc2)CC1
InChIInChI=1S/C21H27F3N4O2S/c1-2-15-9-16-17(31-15)3-8-30-20(16)4-6-28(7-5-20)13-14-10-25-19(26-11-14)27-12-18(29)21(22,23)24/h9-11,18,29H,2-8,12-13H2,1H3,(H,25,26,27)
InChIKeySXWBWACJRUKBOW-UHFFFAOYSA-N
XLogP3.50
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(2-ethylspiro[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-ethylspiro[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-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 169139913) is 3-[[5-[(2-ethylspiro[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-ethylspiro[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-ethylspiro[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)CCOC21CCN(Cc2cnc(NCC(O)C(F)(F)F)nc2)CC1.
What is the InChIKey of 3-[[5-[(2-ethylspiro[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 SXWBWACJRUKBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-2-15-9-16-17(31-15)3-8-30-20(16)4-6-28(7-5-20)13-14-10-25-19(26-11-14)27-12-18(29)21(22,23)24/h9-11,18,29H,2-8,12-13H2,1H3,(H,25,26,27).
What are the key properties of 3-[[5-[(2-ethylspiro[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-ethylspiro[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 456.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-ethylspiro[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 169139913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).