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

C21H23N9O2 — CID 155553826

IUPACethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)nc1N
InChIInChI=1S/C21H23N9O2/c1-4-32-21(31)29(3)16-17(22)26-19(27-18(16)23)15-14-6-5-7-25-20(14)30(28-15)11-13-8-12(2)9-24-10-13/h5-10H,4,11H2,1-3H3,(H4,22,23,26,27)
InChIKeyDYGKXKHALIRNHQ-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.40
Rot. Bonds5

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

ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 155553826) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID155553826
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Nameethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)nc1N
InChIInChI=1S/C21H23N9O2/c1-4-32-21(31)29(3)16-17(22)26-19(27-18(16)23)15-14-6-5-7-25-20(14)30(28-15)11-13-8-12(2)9-24-10-13/h5-10H,4,11H2,1-3H3,(H4,22,23,26,27)
InChIKeyDYGKXKHALIRNHQ-UHFFFAOYSA-N
XLogP2.40
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 155553826) is ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is CCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)nc1N.
What is the InChIKey of ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is DYGKXKHALIRNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-4-32-21(31)29(3)16-17(22)26-19(27-18(16)23)15-14-6-5-7-25-20(14)30(28-15)11-13-8-12(2)9-24-10-13/h5-10H,4,11H2,1-3H3,(H4,22,23,26,27).
What are the key properties of ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 433.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155553826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).