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

C19H19FN8O2S — CID 155538405

IUPACmethyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N
InChIInChI=1S/C19H19FN8O2S/c1-3-27(19(29)30-2)14-15(21)24-17(25-16(14)22)13-11-5-4-8-23-18(11)28(26-13)9-10-6-7-12(20)31-10/h4-8H,3,9H2,1-2H3,(H4,21,22,24,25)
InChIKeyOLDAMMRYLSNNME-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.89
Rot. Bonds5

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

methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (PubChem CID 155538405) has the molecular formula C19H19FN8O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
PubChem CID155538405
Molecular FormulaC19H19FN8O2S
Molecular Weight442.48 g/mol
Exact Mass442.13
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N
InChIInChI=1S/C19H19FN8O2S/c1-3-27(19(29)30-2)14-15(21)24-17(25-16(14)22)13-11-5-4-8-23-18(11)28(26-13)9-10-6-7-12(20)31-10/h4-8H,3,9H2,1-2H3,(H4,21,22,24,25)
InChIKeyOLDAMMRYLSNNME-UHFFFAOYSA-N
XLogP2.89
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (CID 155538405) is methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is CCN(C(=O)OC)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The InChIKey is OLDAMMRYLSNNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O2S/c1-3-27(19(29)30-2)14-15(21)24-17(25-16(14)22)13-11-5-4-8-23-18(11)28(26-13)9-10-6-7-12(20)31-10/h4-8H,3,9H2,1-2H3,(H4,21,22,24,25).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate 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 methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is sourced from PubChem (CID 155538405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).