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

C21H23FN8O2S — CID 155569547

IUPACpropan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H23FN8O2S/c1-4-29(21(31)32-11(2)3)16-17(23)26-19(27-18(16)24)15-12-6-5-8-25-20(12)30(28-15)10-14-13(22)7-9-33-14/h5-9,11H,4,10H2,1-3H3,(H4,23,24,26,27)
InChIKeyPDVOOLXPMWCLIZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.67
Rot. Bonds6

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

propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (PubChem CID 155569547) has the molecular formula C21H23FN8O2S and a molecular weight of 470.53 g/mol. Its IUPAC name is propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
PubChem CID155569547
Molecular FormulaC21H23FN8O2S
Molecular Weight470.53 g/mol
Exact Mass470.16
IUPAC Namepropan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H23FN8O2S/c1-4-29(21(31)32-11(2)3)16-17(23)26-19(27-18(16)24)15-12-6-5-8-25-20(12)30(28-15)10-14-13(22)7-9-33-14/h5-9,11H,4,10H2,1-3H3,(H4,23,24,26,27)
InChIKeyPDVOOLXPMWCLIZ-UHFFFAOYSA-N
XLogP3.67
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The IUPAC name of propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (CID 155569547) is propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.
What is the SMILES notation for propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The canonical SMILES for propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N.
What is the InChIKey of propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The InChIKey is PDVOOLXPMWCLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O2S/c1-4-29(21(31)32-11(2)3)16-17(23)26-19(27-18(16)24)15-12-6-5-8-25-20(12)30(28-15)10-14-13(22)7-9-33-14/h5-9,11H,4,10H2,1-3H3,(H4,23,24,26,27).
What are the key properties of propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate has a molecular weight of 470.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is sourced from PubChem (CID 155569547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).