tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate

C20H24N6O3 — CID 175369381

IUPACtert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1cc(NC2CC2)ncn1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)26-15-8-16(28-4)14(7-12(15)10-23-26)25-18-9-17(21-11-22-18)24-13-5-6-13/h7-11,13H,5-6H2,1-4H3,(H2,21,22,24,25)
InChIKeyVYLAMNGPQIBHAX-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate

tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate (PubChem CID 175369381) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
PubChem CID175369381
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1cc(NC2CC2)ncn1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)26-15-8-16(28-4)14(7-12(15)10-23-26)25-18-9-17(21-11-22-18)24-13-5-6-13/h7-11,13H,5-6H2,1-4H3,(H2,21,22,24,25)
InChIKeyVYLAMNGPQIBHAX-UHFFFAOYSA-N
XLogP3.94
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate (CID 175369381) is tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate is COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1cc(NC2CC2)ncn1.
What is the InChIKey of tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate?
The InChIKey is VYLAMNGPQIBHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)26-15-8-16(28-4)14(7-12(15)10-23-26)25-18-9-17(21-11-22-18)24-13-5-6-13/h7-11,13H,5-6H2,1-4H3,(H2,21,22,24,25).
What are the key properties of tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate?
tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate is sourced from PubChem (CID 175369381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).