ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

C19H19FN8O2S — CID 155541388

About ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 155541388) has the molecular formula C19H19FN8O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
• PubChem CID: 155541388
• Molecular Formula: C19H19FN8O2S
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.13
• IUPAC Name: ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
• SMILES: CCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
• InChI: InChI=1S/C19H19FN8O2S/c1-3-30-19(29)27(2)14-15(21)24-17(25-16(14)22)13-10-5-4-7-23-18(10)28(26-13)9-12-11(20)6-8-31-12/h4-8H,3,9H2,1-2H3,(H4,21,22,24,25)
• InChIKey: FMTYYQZNPJTOIM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The IUPAC name of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 155541388) is ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

What is the SMILES notation for ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The canonical SMILES for ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is CCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N.

What is the InChIKey of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The InChIKey is FMTYYQZNPJTOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O2S/c1-3-30-19(29)27(2)14-15(21)24-17(25-16(14)22)13-10-5-4-7-23-18(10)28(26-13)9-12-11(20)6-8-31-12/h4-8H,3,9H2,1-2H3,(H4,21,22,24,25).

What are the key properties of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 442.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155541388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).