N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine

C21H30F3N5O2S — CID 166400436

IUPACN-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC1CN(c2nc(NCC3(N(C)C)CCOCC3)nc3ccsc23)CC(CC(F)(F)F)O1
InChIInChI=1S/C21H30F3N5O2S/c1-14-11-29(12-15(31-14)10-21(22,23)24)18-17-16(4-9-32-17)26-19(27-18)25-13-20(28(2)3)5-7-30-8-6-20/h4,9,14-15H,5-8,10-13H2,1-3H3,(H,25,26,27)
InChIKeyMIQWFGKDMZMCDD-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.76
Rot. Bonds6

About N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine

N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 166400436) has the molecular formula C21H30F3N5O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID166400436
Molecular FormulaC21H30F3N5O2S
Molecular Weight473.57 g/mol
Exact Mass473.21
IUPAC NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC1CN(c2nc(NCC3(N(C)C)CCOCC3)nc3ccsc23)CC(CC(F)(F)F)O1
InChIInChI=1S/C21H30F3N5O2S/c1-14-11-29(12-15(31-14)10-21(22,23)24)18-17-16(4-9-32-17)26-19(27-18)25-13-20(28(2)3)5-7-30-8-6-20/h4,9,14-15H,5-8,10-13H2,1-3H3,(H,25,26,27)
InChIKeyMIQWFGKDMZMCDD-UHFFFAOYSA-N
XLogP3.76
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine (CID 166400436) is N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine is CC1CN(c2nc(NCC3(N(C)C)CCOCC3)nc3ccsc23)CC(CC(F)(F)F)O1.
What is the InChIKey of N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is MIQWFGKDMZMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O2S/c1-14-11-29(12-15(31-14)10-21(22,23)24)18-17-16(4-9-32-17)26-19(27-18)25-13-20(28(2)3)5-7-30-8-6-20/h4,9,14-15H,5-8,10-13H2,1-3H3,(H,25,26,27).
What are the key properties of N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine?
N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 473.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 166400436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).