(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine

C27H29F2N7O2S — CID 168887995

About (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine (PubChem CID 168887995) has the molecular formula C27H29F2N7O2S and a molecular weight of 553.64 g/mol. Its IUPAC name is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine
• PubChem CID: 168887995
• Molecular Formula: C27H29F2N7O2S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.21
• IUPAC Name: (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine
• SMILES: CO[C@@H]1CCN(c2nc3nc(N4C[C@@H](C)O[C@@H](c5cnn(C6CC6)c5)C4)nc(-c4ccc(F)cc4F)c3s2)C1
• InChI: InChI=1S/C27H29F2N7O2S/c1-15-11-35(14-22(38-15)16-10-30-36(12-16)18-4-5-18)26-31-23(20-6-3-17(28)9-21(20)29)24-25(32-26)33-27(39-24)34-8-7-19(13-34)37-2/h3,6,9-10,12,15,18-19,22H,4-5,7-8,11,13-14H2,1-2H3/t15-,19-,22-/m1/s1
• InChIKey: GMEZFTXRMDXQPA-YIFZBPKDSA-N
• XLogP: 4.75
• TPSA: 81.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine?

The IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine (CID 168887995) is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine.

What is the SMILES notation for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine?

The canonical SMILES for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine is CO[C@@H]1CCN(c2nc3nc(N4C[C@@H](C)O[C@@H](c5cnn(C6CC6)c5)C4)nc(-c4ccc(F)cc4F)c3s2)C1.

What is the InChIKey of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine?

The InChIKey is GMEZFTXRMDXQPA-YIFZBPKDSA-N. The full InChI is InChI=1S/C27H29F2N7O2S/c1-15-11-35(14-22(38-15)16-10-30-36(12-16)18-4-5-18)26-31-23(20-6-3-17(28)9-21(20)29)24-25(32-26)33-27(39-24)34-8-7-19(13-34)37-2/h3,6,9-10,12,15,18-19,22H,4-5,7-8,11,13-14H2,1-2H3/t15-,19-,22-/m1/s1.

What are the key properties of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine?

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine has a molecular weight of 553.64 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine is sourced from PubChem (CID 168887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).