1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C22H27N7O2 — CID 25262617

IUPAC1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC)c3n2)cc1
InChIInChI=1S/C22H27N7O2/c1-3-23-22(30)25-15-7-5-14(6-8-15)19-26-20(18-11-24-29(4-2)21(18)27-19)28-12-16-9-10-17(13-28)31-16/h5-8,11,16-17H,3-4,9-10,12-13H2,1-2H3,(H2,23,25,30)
InChIKeyDZCKHQBHPTXSEC-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.02
Rot. Bonds5

About 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 25262617) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID25262617
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC)c3n2)cc1
InChIInChI=1S/C22H27N7O2/c1-3-23-22(30)25-15-7-5-14(6-8-15)19-26-20(18-11-24-29(4-2)21(18)27-19)28-12-16-9-10-17(13-28)31-16/h5-8,11,16-17H,3-4,9-10,12-13H2,1-2H3,(H2,23,25,30)
InChIKeyDZCKHQBHPTXSEC-UHFFFAOYSA-N
XLogP3.02
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 25262617) is 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC)c3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is DZCKHQBHPTXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-23-22(30)25-15-7-5-14(6-8-15)19-26-20(18-11-24-29(4-2)21(18)27-19)28-12-16-9-10-17(13-28)31-16/h5-8,11,16-17H,3-4,9-10,12-13H2,1-2H3,(H2,23,25,30).
What are the key properties of 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 421.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 25262617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).