2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one

C23H22N8O2S — CID 167291485

IUPAC2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one
SMILESCc1cccc(CN2C(=O)c3nc(-c4nc(Nc5ccnn5C)ncc4C)sc3C23COC3)n1
InChIInChI=1S/C23H22N8O2S/c1-13-9-24-22(27-16-7-8-25-30(16)3)29-17(13)20-28-18-19(34-20)23(11-33-12-23)31(21(18)32)10-15-6-4-5-14(2)26-15/h4-9H,10-12H2,1-3H3,(H,24,27,29)
InChIKeyXDQJPNLCRUUTCE-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.97
Rot. Bonds5

About 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one

2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one (PubChem CID 167291485) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one.

Molecular Properties

Compound Name2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one
PubChem CID167291485
Molecular FormulaC23H22N8O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one
SMILESCc1cccc(CN2C(=O)c3nc(-c4nc(Nc5ccnn5C)ncc4C)sc3C23COC3)n1
InChIInChI=1S/C23H22N8O2S/c1-13-9-24-22(27-16-7-8-25-30(16)3)29-17(13)20-28-18-19(34-20)23(11-33-12-23)31(21(18)32)10-15-6-4-5-14(2)26-15/h4-9H,10-12H2,1-3H3,(H,24,27,29)
InChIKeyXDQJPNLCRUUTCE-UHFFFAOYSA-N
XLogP2.97
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one?
The IUPAC name of 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one (CID 167291485) is 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one.
What is the SMILES notation for 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one?
The canonical SMILES for 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one is Cc1cccc(CN2C(=O)c3nc(-c4nc(Nc5ccnn5C)ncc4C)sc3C23COC3)n1.
What is the InChIKey of 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one?
The InChIKey is XDQJPNLCRUUTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-13-9-24-22(27-16-7-8-25-30(16)3)29-17(13)20-28-18-19(34-20)23(11-33-12-23)31(21(18)32)10-15-6-4-5-14(2)26-15/h4-9H,10-12H2,1-3H3,(H,24,27,29).
What are the key properties of 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one?
2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one has a molecular weight of 474.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5'-[(6-methyl-2-pyridinyl)methyl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one is sourced from PubChem (CID 167291485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).