methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate

C20H21N9O3 — CID 167444324

About methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate

methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate (PubChem CID 167444324) has the molecular formula C20H21N9O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate
• PubChem CID: 167444324
• Molecular Formula: C20H21N9O3
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.18
• IUPAC Name: methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4cnn5c4OCCC5)ncc23)c1
• InChI: InChI=1S/C20H21N9O3/c1-11-14(7-12(8-21-11)19(30)31-3)24-16-13-9-22-20(26-17(13)28(2)27-16)25-15-10-23-29-5-4-6-32-18(15)29/h7-10H,4-6H2,1-3H3,(H,24,27)(H,22,25,26)
• InChIKey: BOOLJXGZUBHJHC-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 133.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate?

The IUPAC name of methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate (CID 167444324) is methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate is COC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4cnn5c4OCCC5)ncc23)c1.

What is the InChIKey of methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate?

The InChIKey is BOOLJXGZUBHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O3/c1-11-14(7-12(8-21-11)19(30)31-3)24-16-13-9-22-20(26-17(13)28(2)27-16)25-15-10-23-29-5-4-6-32-18(15)29/h7-10H,4-6H2,1-3H3,(H,24,27)(H,22,25,26).

What are the key properties of methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate?

methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate has a molecular weight of 435.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 167444324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).