5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

C22H26F3N7OS — CID 56833542

IUPAC5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3cc(CC4CCN(CC(F)(F)F)CC4)sc3n2)cn1
InChIInChI=1S/C22H26F3N7OS/c23-22(24,25)13-31-3-1-14(2-4-31)9-16-10-17-19(32-5-7-33-8-6-32)29-18(30-20(17)34-16)15-11-27-21(26)28-12-15/h10-12,14H,1-9,13H2,(H2,26,27,28)
InChIKeyGZKSPEYDIKJFSB-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.38
Rot. Bonds5

About 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 56833542) has the molecular formula C22H26F3N7OS and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID56833542
Molecular FormulaC22H26F3N7OS
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3cc(CC4CCN(CC(F)(F)F)CC4)sc3n2)cn1
InChIInChI=1S/C22H26F3N7OS/c23-22(24,25)13-31-3-1-14(2-4-31)9-16-10-17-19(32-5-7-33-8-6-32)29-18(30-20(17)34-16)15-11-27-21(26)28-12-15/h10-12,14H,1-9,13H2,(H2,26,27,28)
InChIKeyGZKSPEYDIKJFSB-UHFFFAOYSA-N
XLogP3.38
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 56833542) is 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3cc(CC4CCN(CC(F)(F)F)CC4)sc3n2)cn1.
What is the InChIKey of 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is GZKSPEYDIKJFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7OS/c23-22(24,25)13-31-3-1-14(2-4-31)9-16-10-17-19(32-5-7-33-8-6-32)29-18(30-20(17)34-16)15-11-27-21(26)28-12-15/h10-12,14H,1-9,13H2,(H2,26,27,28).
What are the key properties of 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 493.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 56833542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).