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

C18H17FN8O2S — CID 57379016

IUPACmethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C18H17FN8O2S/c1-26(18(28)29-2)13-14(20)23-16(24-15(13)21)12-9-4-3-6-22-17(9)27(25-12)8-11-10(19)5-7-30-11/h3-7H,8H2,1-2H3,(H4,20,21,23,24)
InChIKeyNKOFXISFDDNOMA-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.50
Rot. Bonds4

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

methyl 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 57379016) has the molecular formula C18H17FN8O2S and a molecular weight of 428.45 g/mol. Its IUPAC name is methyl 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 Namemethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID57379016
Molecular FormulaC18H17FN8O2S
Molecular Weight428.45 g/mol
Exact Mass428.12
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C18H17FN8O2S/c1-26(18(28)29-2)13-14(20)23-16(24-15(13)21)12-9-4-3-6-22-17(9)27(25-12)8-11-10(19)5-7-30-11/h3-7H,8H2,1-2H3,(H4,20,21,23,24)
InChIKeyNKOFXISFDDNOMA-UHFFFAOYSA-N
XLogP2.50
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.50
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-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 57379016) is methyl 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 methyl 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 methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N.
What is the InChIKey of methyl 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 NKOFXISFDDNOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O2S/c1-26(18(28)29-2)13-14(20)23-16(24-15(13)21)12-9-4-3-6-22-17(9)27(25-12)8-11-10(19)5-7-30-11/h3-7H,8H2,1-2H3,(H4,20,21,23,24).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl 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 428.45 g/mol, XLogP of 2.50, 4 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-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 57379016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).