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

C22H25N9O2 — CID 148784095

IUPACethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)nc1N
InChIInChI=1S/C22H25N9O2/c1-4-30(22(32)33-5-2)17-18(23)27-20(28-19(17)24)16-15-7-6-8-26-21(15)31(29-16)12-14-9-13(3)10-25-11-14/h6-11H,4-5,12H2,1-3H3,(H4,23,24,27,28)
InChIKeyOKWMVVBHSXCEMG-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.79
Rot. Bonds6

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

ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (PubChem CID 148784095) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 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-ethylcarbamate.

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-ethylcarbamate
PubChem CID148784095
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Nameethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)nc1N
InChIInChI=1S/C22H25N9O2/c1-4-30(22(32)33-5-2)17-18(23)27-20(28-19(17)24)16-15-7-6-8-26-21(15)31(29-16)12-14-9-13(3)10-25-11-14/h6-11H,4-5,12H2,1-3H3,(H4,23,24,27,28)
InChIKeyOKWMVVBHSXCEMG-UHFFFAOYSA-N
XLogP2.79
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.79
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-ethylcarbamate?
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-ethylcarbamate (CID 148784095) is ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.
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-ethylcarbamate?
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-ethylcarbamate is CCOC(=O)N(CC)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-ethylcarbamate?
The InChIKey is OKWMVVBHSXCEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2/c1-4-30(22(32)33-5-2)17-18(23)27-20(28-19(17)24)16-15-7-6-8-26-21(15)31(29-16)12-14-9-13(3)10-25-11-14/h6-11H,4-5,12H2,1-3H3,(H4,23,24,27,28).
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-ethylcarbamate?
ethyl N-[4,6-diamino-2-[1-[(5-methyl-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate has a molecular weight of 447.50 g/mol, XLogP of 2.79, 6 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-ethylcarbamate is sourced from PubChem (CID 148784095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).