N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide

C22H23N7O3 — CID 157159308

IUPACN-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide
SMILESCNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)cnn12
InChIInChI=1S/C22H23N7O3/c1-24-19-10-18(26-15-7-14(11-23)8-17-21(15)32-6-5-31-17)28-22-16(12-25-29(19)22)27-20(30)9-13-3-2-4-13/h7-8,10,12-13,24H,2-6,9H2,1H3,(H,26,28)(H,27,30)
InChIKeyHFTODGGVQZJBJF-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.29
Rot. Bonds6

About N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide

N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide (PubChem CID 157159308) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide.

Molecular Properties

Compound NameN-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide
PubChem CID157159308
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC NameN-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide
SMILESCNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)cnn12
InChIInChI=1S/C22H23N7O3/c1-24-19-10-18(26-15-7-14(11-23)8-17-21(15)32-6-5-31-17)28-22-16(12-25-29(19)22)27-20(30)9-13-3-2-4-13/h7-8,10,12-13,24H,2-6,9H2,1H3,(H,26,28)(H,27,30)
InChIKeyHFTODGGVQZJBJF-UHFFFAOYSA-N
XLogP3.29
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide?
The IUPAC name of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide (CID 157159308) is N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide.
What is the SMILES notation for N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide?
The canonical SMILES for N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide is CNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)cnn12.
What is the InChIKey of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide?
The InChIKey is HFTODGGVQZJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-24-19-10-18(26-15-7-14(11-23)8-17-21(15)32-6-5-31-17)28-22-16(12-25-29(19)22)27-20(30)9-13-3-2-4-13/h7-8,10,12-13,24H,2-6,9H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide?
N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide has a molecular weight of 433.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide is sourced from PubChem (CID 157159308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).