[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate

C25H30N8O2 — CID 86698995

IUPAC[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1CN1CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C25H30N8O2/c1-16-18(12-32-14-20(15-32)35-23(34)25(2,3)4)13-33(30-16)22-8-9-26-24(29-22)28-19-6-7-21-17(10-19)11-27-31(21)5/h6-11,13,20H,12,14-15H2,1-5H3,(H,26,28,29)
InChIKeyJWGFZFWKJSTLRN-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.37
Rot. Bonds6

About [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate

[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 86698995) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate
PubChem CID86698995
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1CN1CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C25H30N8O2/c1-16-18(12-32-14-20(15-32)35-23(34)25(2,3)4)13-33(30-16)22-8-9-26-24(29-22)28-19-6-7-21-17(10-19)11-27-31(21)5/h6-11,13,20H,12,14-15H2,1-5H3,(H,26,28,29)
InChIKeyJWGFZFWKJSTLRN-UHFFFAOYSA-N
XLogP3.37
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate (CID 86698995) is [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate is Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1CN1CC(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is JWGFZFWKJSTLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-16-18(12-32-14-20(15-32)35-23(34)25(2,3)4)13-33(30-16)22-8-9-26-24(29-22)28-19-6-7-21-17(10-19)11-27-31(21)5/h6-11,13,20H,12,14-15H2,1-5H3,(H,26,28,29).
What are the key properties of [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 474.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 86698995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).