2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol

C22H22N6O2S — CID 137048728

IUPAC2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol
SMILESCc1cc(OC2CCN(C)C2)ccc1Nc1nc(O)c(C=C2C=Nc3ncncc32)s1
InChIInChI=1S/C22H22N6O2S/c1-13-7-15(30-16-5-6-28(2)11-16)3-4-18(13)26-22-27-21(29)19(31-22)8-14-9-24-20-17(14)10-23-12-25-20/h3-4,7-10,12,16,29H,5-6,11H2,1-2H3,(H,26,27)
InChIKeyJDLRJSJBXKMTTL-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.03
Rot. Bonds5

About 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol

2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol (PubChem CID 137048728) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol
PubChem CID137048728
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol
SMILESCc1cc(OC2CCN(C)C2)ccc1Nc1nc(O)c(C=C2C=Nc3ncncc32)s1
InChIInChI=1S/C22H22N6O2S/c1-13-7-15(30-16-5-6-28(2)11-16)3-4-18(13)26-22-27-21(29)19(31-22)8-14-9-24-20-17(14)10-23-12-25-20/h3-4,7-10,12,16,29H,5-6,11H2,1-2H3,(H,26,27)
InChIKeyJDLRJSJBXKMTTL-UHFFFAOYSA-N
XLogP4.03
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol?
The IUPAC name of 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol (CID 137048728) is 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol.
What is the SMILES notation for 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol?
The canonical SMILES for 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol is Cc1cc(OC2CCN(C)C2)ccc1Nc1nc(O)c(C=C2C=Nc3ncncc32)s1.
What is the InChIKey of 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol?
The InChIKey is JDLRJSJBXKMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13-7-15(30-16-5-6-28(2)11-16)3-4-18(13)26-22-27-21(29)19(31-22)8-14-9-24-20-17(14)10-23-12-25-20/h3-4,7-10,12,16,29H,5-6,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol?
2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol has a molecular weight of 434.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyanilino]-5-(pyrrolo[2,3-d]pyrimidin-5-ylidenemethyl)-1,3-thiazol-4-ol is sourced from PubChem (CID 137048728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).