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

C23H20F2N4OS — CID 168887641

IUPAC7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCc1cc([C@H]2C[C@@H](c3nc(-c4ccc(F)cc4F)c4nc(C)sc4n3)CCO2)ccn1
InChIInChI=1S/C23H20F2N4OS/c1-12-9-14(5-7-26-12)19-10-15(6-8-30-19)22-28-20(17-4-3-16(24)11-18(17)25)21-23(29-22)31-13(2)27-21/h3-5,7,9,11,15,19H,6,8,10H2,1-2H3/t15-,19+/m0/s1
InChIKeyMRURVJLMBMEMHE-HNAYVOBHSA-N
MW438.50 g/mol
LogP5.68
Rot. Bonds3

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

7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 168887641) has the molecular formula C23H20F2N4OS and a molecular weight of 438.50 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID168887641
Molecular FormulaC23H20F2N4OS
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC Name7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCc1cc([C@H]2C[C@@H](c3nc(-c4ccc(F)cc4F)c4nc(C)sc4n3)CCO2)ccn1
InChIInChI=1S/C23H20F2N4OS/c1-12-9-14(5-7-26-12)19-10-15(6-8-30-19)22-28-20(17-4-3-16(24)11-18(17)25)21-23(29-22)31-13(2)27-21/h3-5,7,9,11,15,19H,6,8,10H2,1-2H3/t15-,19+/m0/s1
InChIKeyMRURVJLMBMEMHE-HNAYVOBHSA-N
XLogP5.68
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine (CID 168887641) is 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine is Cc1cc([C@H]2C[C@@H](c3nc(-c4ccc(F)cc4F)c4nc(C)sc4n3)CCO2)ccn1.
What is the InChIKey of 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is MRURVJLMBMEMHE-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H20F2N4OS/c1-12-9-14(5-7-26-12)19-10-15(6-8-30-19)22-28-20(17-4-3-16(24)11-18(17)25)21-23(29-22)31-13(2)27-21/h3-5,7,9,11,15,19H,6,8,10H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 438.50 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 168887641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).