N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide

C22H30N6O2 — CID 66732925

IUPACN-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(C3)CC(NC(C)=O)C4)cnc21
InChIInChI=1S/C22H30N6O2/c1-3-28-21-18(13-24-28)20(26-15-7-5-4-6-8-15)17(12-23-21)19-11-22(30-27-19)9-16(10-22)25-14(2)29/h12-13,15-16H,3-11H2,1-2H3,(H,23,26)(H,25,29)
InChIKeyXUVARQKJQIMAJU-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.36
Rot. Bonds5

About N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide

N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide (PubChem CID 66732925) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
PubChem CID66732925
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC NameN-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(C3)CC(NC(C)=O)C4)cnc21
InChIInChI=1S/C22H30N6O2/c1-3-28-21-18(13-24-28)20(26-15-7-5-4-6-8-15)17(12-23-21)19-11-22(30-27-19)9-16(10-22)25-14(2)29/h12-13,15-16H,3-11H2,1-2H3,(H,23,26)(H,25,29)
InChIKeyXUVARQKJQIMAJU-UHFFFAOYSA-N
XLogP3.36
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide?
The IUPAC name of N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide (CID 66732925) is N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide.
What is the SMILES notation for N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide?
The canonical SMILES for N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide is CCn1ncc2c(NC3CCCCC3)c(C3=NOC4(C3)CC(NC(C)=O)C4)cnc21.
What is the InChIKey of N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide?
The InChIKey is XUVARQKJQIMAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-28-21-18(13-24-28)20(26-15-7-5-4-6-8-15)17(12-23-21)19-11-22(30-27-19)9-16(10-22)25-14(2)29/h12-13,15-16H,3-11H2,1-2H3,(H,23,26)(H,25,29).
What are the key properties of N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide?
N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide is sourced from PubChem (CID 66732925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).