4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

C23H26F3N7OS — CID 175752101

IUPAC4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCOC[C@@H]1CCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-5-14(11-32)12-34-4)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/t14-/m1/s1
InChIKeyDGQHBKVRJQPBRD-CQSZACIVSA-N
MW505.57 g/mol
LogP5.03
Rot. Bonds6

About 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (PubChem CID 175752101) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
PubChem CID175752101
Molecular FormulaC23H26F3N7OS
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCOC[C@@H]1CCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-5-14(11-32)12-34-4)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/t14-/m1/s1
InChIKeyDGQHBKVRJQPBRD-CQSZACIVSA-N
XLogP5.03
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (CID 175752101) is 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is COC[C@@H]1CCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1.
What is the InChIKey of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The InChIKey is DGQHBKVRJQPBRD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-5-14(11-32)12-34-4)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine has a molecular weight of 505.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 175752101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).