ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate

C20H20N8O2 — CID 167444156

IUPACethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4ccncc4)ncc23)c1
InChIInChI=1S/C20H20N8O2/c1-4-30-19(29)13-9-16(12(2)22-10-13)25-17-15-11-23-20(26-18(15)28(3)27-17)24-14-5-7-21-8-6-14/h5-11H,4H2,1-3H3,(H,25,27)(H,21,23,24,26)
InChIKeyAJHQXFJNMSVXBS-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.13
Rot. Bonds6

About ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate

ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 167444156) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID167444156
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Nameethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4ccncc4)ncc23)c1
InChIInChI=1S/C20H20N8O2/c1-4-30-19(29)13-9-16(12(2)22-10-13)25-17-15-11-23-20(26-18(15)28(3)27-17)24-14-5-7-21-8-6-14/h5-11H,4H2,1-3H3,(H,25,27)(H,21,23,24,26)
InChIKeyAJHQXFJNMSVXBS-UHFFFAOYSA-N
XLogP3.13
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate (CID 167444156) is ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4ccncc4)ncc23)c1.
What is the InChIKey of ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is AJHQXFJNMSVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c1-4-30-19(29)13-9-16(12(2)22-10-13)25-17-15-11-23-20(26-18(15)28(3)27-17)24-14-5-7-21-8-6-14/h5-11H,4H2,1-3H3,(H,25,27)(H,21,23,24,26).
What are the key properties of ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate?
ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167444156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).