5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine

C23H21F2N5OS — CID 168887661

IUPAC5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2s1
InChIInChI=1S/C23H21F2N5OS/c1-12-27-23-21(32-12)20(17-5-2-15(24)9-18(17)25)28-22(29-23)13-6-7-31-19(8-13)14-10-26-30(11-14)16-3-4-16/h2,5,9-11,13,16,19H,3-4,6-8H2,1H3/t13-,19+/m0/s1
InChIKeyMIGLZGUXKASNMK-ORAYPTAESA-N
MW453.52 g/mol
LogP5.51
Rot. Bonds4

About 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine

5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 168887661) has the molecular formula C23H21F2N5OS and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID168887661
Molecular FormulaC23H21F2N5OS
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2s1
InChIInChI=1S/C23H21F2N5OS/c1-12-27-23-21(32-12)20(17-5-2-15(24)9-18(17)25)28-22(29-23)13-6-7-31-19(8-13)14-10-26-30(11-14)16-3-4-16/h2,5,9-11,13,16,19H,3-4,6-8H2,1H3/t13-,19+/m0/s1
InChIKeyMIGLZGUXKASNMK-ORAYPTAESA-N
XLogP5.51
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 168887661) is 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine is Cc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2s1.
What is the InChIKey of 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is MIGLZGUXKASNMK-ORAYPTAESA-N. The full InChI is InChI=1S/C23H21F2N5OS/c1-12-27-23-21(32-12)20(17-5-2-15(24)9-18(17)25)28-22(29-23)13-6-7-31-19(8-13)14-10-26-30(11-14)16-3-4-16/h2,5,9-11,13,16,19H,3-4,6-8H2,1H3/t13-,19+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine?
5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 453.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 168887661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).