N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide

C22H30N6O3 — CID 91145995

IUPACN-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=CC4(CC(CNC(C)=O)C4)ON3)cnc21
InChIInChI=1S/C22H30N6O3/c1-3-28-21-18(13-25-28)20(26-16-4-6-30-7-5-16)17(12-24-21)19-10-22(31-27-19)8-15(9-22)11-23-14(2)29/h10,12-13,15-16,27H,3-9,11H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyUZKVLAICXKJPPG-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.20
Rot. Bonds6

About N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide

N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide (PubChem CID 91145995) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide
PubChem CID91145995
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=CC4(CC(CNC(C)=O)C4)ON3)cnc21
InChIInChI=1S/C22H30N6O3/c1-3-28-21-18(13-25-28)20(26-16-4-6-30-7-5-16)17(12-24-21)19-10-22(31-27-19)8-15(9-22)11-23-14(2)29/h10,12-13,15-16,27H,3-9,11H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyUZKVLAICXKJPPG-UHFFFAOYSA-N
XLogP2.20
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide?
The IUPAC name of N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide (CID 91145995) is N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide?
The canonical SMILES for N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide is CCn1ncc2c(NC3CCOCC3)c(C3=CC4(CC(CNC(C)=O)C4)ON3)cnc21.
What is the InChIKey of N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide?
The InChIKey is UZKVLAICXKJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-3-28-21-18(13-25-28)20(26-16-4-6-30-7-5-16)17(12-24-21)19-10-22(31-27-19)8-15(9-22)11-23-14(2)29/h10,12-13,15-16,27H,3-9,11H2,1-2H3,(H,23,29)(H,24,26).
What are the key properties of N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide?
N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide is sourced from PubChem (CID 91145995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).