[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid

C19H25F3N4O5S — CID 146636365

IUPAC[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid
SMILESCOc1nc(N(C)[C@H]2C[C@@H](N(CC(C)O)C(=O)O)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C19H25F3N4O5S/c1-9(27)8-26(18(29)30)10-4-13(14(28)5-10)25(2)15-12-6-11(7-19(20,21)22)32-16(12)24-17(23-15)31-3/h6,9-10,13-14,27-28H,4-5,7-8H2,1-3H3,(H,29,30)/t9?,10-,13+,14-/m1/s1
InChIKeyJTZMBSZLPDWQIS-MAMRYSPVSA-N
MW478.49 g/mol
LogP2.49
Rot. Bonds7

About [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid

[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid (PubChem CID 146636365) has the molecular formula C19H25F3N4O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid.

Molecular Properties

Compound Name[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid
PubChem CID146636365
Molecular FormulaC19H25F3N4O5S
Molecular Weight478.49 g/mol
Exact Mass478.15
IUPAC Name[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid
SMILESCOc1nc(N(C)[C@H]2C[C@@H](N(CC(C)O)C(=O)O)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C19H25F3N4O5S/c1-9(27)8-26(18(29)30)10-4-13(14(28)5-10)25(2)15-12-6-11(7-19(20,21)22)32-16(12)24-17(23-15)31-3/h6,9-10,13-14,27-28H,4-5,7-8H2,1-3H3,(H,29,30)/t9?,10-,13+,14-/m1/s1
InChIKeyJTZMBSZLPDWQIS-MAMRYSPVSA-N
XLogP2.49
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid?
The IUPAC name of [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid (CID 146636365) is [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid.
What is the SMILES notation for [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid?
The canonical SMILES for [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid is COc1nc(N(C)[C@H]2C[C@@H](N(CC(C)O)C(=O)O)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid?
The InChIKey is JTZMBSZLPDWQIS-MAMRYSPVSA-N. The full InChI is InChI=1S/C19H25F3N4O5S/c1-9(27)8-26(18(29)30)10-4-13(14(28)5-10)25(2)15-12-6-11(7-19(20,21)22)32-16(12)24-17(23-15)31-3/h6,9-10,13-14,27-28H,4-5,7-8H2,1-3H3,(H,29,30)/t9?,10-,13+,14-/m1/s1.
What are the key properties of [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid?
[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid has a molecular weight of 478.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid is sourced from PubChem (CID 146636365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).