N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide

C22H25FN6O3 — CID 162244837

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC3CC(C)(F)C3)cnn12
InChIInChI=1S/C22H25FN6O3/c1-22(23)10-13(11-22)8-19(30)27-15-12-25-29-18(24-2)9-17(28-21(15)29)26-14-4-3-5-16-20(14)32-7-6-31-16/h3-5,9,12-13,24H,6-8,10-11H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyRENQHZLHEDAZEZ-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.75
Rot. Bonds6

About N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide

N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide (PubChem CID 162244837) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide
PubChem CID162244837
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC3CC(C)(F)C3)cnn12
InChIInChI=1S/C22H25FN6O3/c1-22(23)10-13(11-22)8-19(30)27-15-12-25-29-18(24-2)9-17(28-21(15)29)26-14-4-3-5-16-20(14)32-7-6-31-16/h3-5,9,12-13,24H,6-8,10-11H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyRENQHZLHEDAZEZ-UHFFFAOYSA-N
XLogP3.75
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide (CID 162244837) is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC3CC(C)(F)C3)cnn12.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide?
The InChIKey is RENQHZLHEDAZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(23)10-13(11-22)8-19(30)27-15-12-25-29-18(24-2)9-17(28-21(15)29)26-14-4-3-5-16-20(14)32-7-6-31-16/h3-5,9,12-13,24H,6-8,10-11H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 162244837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).