1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

C24H24N8OS — CID 71698902

IUPAC1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(-c3nccs3)cn4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C24H24N8OS/c1-15-16(10-31-12-18(33)13-31)11-32(29-15)22-5-6-26-24(28-22)27-17-3-4-21-19(9-17)20(14-30(21)2)23-25-7-8-34-23/h3-9,11,14,18,33H,10,12-13H2,1-2H3,(H,26,27,28)
InChIKeyMJVGTLKDJSROLS-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.51
Rot. Bonds6

About 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol (PubChem CID 71698902) has the molecular formula C24H24N8OS and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
PubChem CID71698902
Molecular FormulaC24H24N8OS
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(-c3nccs3)cn4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C24H24N8OS/c1-15-16(10-31-12-18(33)13-31)11-32(29-15)22-5-6-26-24(28-22)27-17-3-4-21-19(9-17)20(14-30(21)2)23-25-7-8-34-23/h3-9,11,14,18,33H,10,12-13H2,1-2H3,(H,26,27,28)
InChIKeyMJVGTLKDJSROLS-UHFFFAOYSA-N
XLogP3.51
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol (CID 71698902) is 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(-c3nccs3)cn4C)n2)cc1CN1CC(O)C1.
What is the InChIKey of 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The InChIKey is MJVGTLKDJSROLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8OS/c1-15-16(10-31-12-18(33)13-31)11-32(29-15)22-5-6-26-24(28-22)27-17-3-4-21-19(9-17)20(14-30(21)2)23-25-7-8-34-23/h3-9,11,14,18,33H,10,12-13H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol has a molecular weight of 472.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 71698902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).