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

C18H18N8O2S — CID 155546193

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccs3)c3ncccc23)nc1N
InChIInChI=1S/C18H18N8O2S/c1-25(18(27)28-2)13-14(19)22-16(23-15(13)20)12-11-6-3-7-21-17(11)26(24-12)9-10-5-4-8-29-10/h3-8H,9H2,1-2H3,(H4,19,20,22,23)
InChIKeyIOMLFPPXSLEFST-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.37
Rot. Bonds4

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

Methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 155546193) has the molecular formula C18H18N8O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound NameMethyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID155546193
Molecular FormulaC18H18N8O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Namemethyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccs3)c3ncccc23)nc1N
InChIInChI=1S/C18H18N8O2S/c1-25(18(27)28-2)13-14(19)22-16(23-15(13)20)12-11-6-3-7-21-17(11)26(24-12)9-10-5-4-8-29-10/h3-8H,9H2,1-2H3,(H4,19,20,22,23)
InChIKeyIOMLFPPXSLEFST-UHFFFAOYSA-N
XLogP2.37
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.37
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-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of Methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 155546193) is methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for Methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccs3)c3ncccc23)nc1N.
What is the InChIKey of Methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is IOMLFPPXSLEFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S/c1-25(18(27)28-2)13-14(19)22-16(23-15(13)20)12-11-6-3-7-21-17(11)26(24-12)9-10-5-4-8-29-10/h3-8H,9H2,1-2H3,(H4,19,20,22,23).
What are the key properties of Methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
Methyl N-[4,6-diamino-2-[1-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 410.46 g/mol, XLogP of 2.37, 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-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155546193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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