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

C17H15FN8O2S — CID 175149028

IUPAC[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C17H15FN8O2S/c1-25(17(27)28)12-13(19)22-15(23-14(12)20)11-8-3-2-5-21-16(8)26(24-11)7-10-9(18)4-6-29-10/h2-6H,7H2,1H3,(H,27,28)(H4,19,20,22,23)
InChIKeyWKRXNFFYRISMHB-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.42
Rot. Bonds4

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

[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid (PubChem CID 175149028) has the molecular formula C17H15FN8O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid
PubChem CID175149028
Molecular FormulaC17H15FN8O2S
Molecular Weight414.43 g/mol
Exact Mass414.10
IUPAC Name[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C17H15FN8O2S/c1-25(17(27)28)12-13(19)22-15(23-14(12)20)11-8-3-2-5-21-16(8)26(24-11)7-10-9(18)4-6-29-10/h2-6H,7H2,1H3,(H,27,28)(H4,19,20,22,23)
InChIKeyWKRXNFFYRISMHB-UHFFFAOYSA-N
XLogP2.42
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid?
The IUPAC name of [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid (CID 175149028) is [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid.
What is the SMILES notation for [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid?
The canonical SMILES for [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid is CN(C(=O)O)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N.
What is the InChIKey of [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid?
The InChIKey is WKRXNFFYRISMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8O2S/c1-25(17(27)28)12-13(19)22-15(23-14(12)20)11-8-3-2-5-21-16(8)26(24-11)7-10-9(18)4-6-29-10/h2-6H,7H2,1H3,(H,27,28)(H4,19,20,22,23).
What are the key properties of [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid?
[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid has a molecular weight of 414.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid is sourced from PubChem (CID 175149028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).