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

C22H22FN7O3 — CID 160848317

IUPAC2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3C#N)cnn12
InChIInChI=1S/C22H22FN7O3/c1-25-19-9-18(27-15-7-14(23)8-17-21(15)33-5-4-32-17)29-22-16(11-26-30(19)22)28-20(31)6-12-2-3-13(12)10-24/h7-9,11-13,25H,2-6H2,1H3,(H,27,29)(H,28,31)
InChIKeySIXWFOHMKJYBDT-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.30
Rot. Bonds6

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

2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide (PubChem CID 160848317) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
PubChem CID160848317
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3C#N)cnn12
InChIInChI=1S/C22H22FN7O3/c1-25-19-9-18(27-15-7-14(23)8-17-21(15)33-5-4-32-17)29-22-16(11-26-30(19)22)28-20(31)6-12-2-3-13(12)10-24/h7-9,11-13,25H,2-6H2,1H3,(H,27,29)(H,28,31)
InChIKeySIXWFOHMKJYBDT-UHFFFAOYSA-N
XLogP3.30
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The IUPAC name of 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide (CID 160848317) is 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The canonical SMILES for 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide is CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3C#N)cnn12.
What is the InChIKey of 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The InChIKey is SIXWFOHMKJYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-25-19-9-18(27-15-7-14(23)8-17-21(15)33-5-4-32-17)29-22-16(11-26-30(19)22)28-20(31)6-12-2-3-13(12)10-24/h7-9,11-13,25H,2-6H2,1H3,(H,27,29)(H,28,31).
What are the key properties of 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide has a molecular weight of 451.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanocyclobutyl)-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 160848317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).