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

C21H23FN6O3 — CID 157159307

IUPAC2-cyclobutyl-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)CC3CCC3)cnn12
InChIInChI=1S/C21H23FN6O3/c1-23-18-10-17(25-14-8-13(22)9-16-20(14)31-6-5-30-16)27-21-15(11-24-28(18)21)26-19(29)7-12-3-2-4-12/h8-12,23H,2-7H2,1H3,(H,25,27)(H,26,29)
InChIKeyDVCTYSSNYQNJEN-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.55
Rot. Bonds6

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

2-cyclobutyl-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 157159307) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-cyclobutyl-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-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
PubChem CID157159307
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name2-cyclobutyl-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)CC3CCC3)cnn12
InChIInChI=1S/C21H23FN6O3/c1-23-18-10-17(25-14-8-13(22)9-16-20(14)31-6-5-30-16)27-21-15(11-24-28(18)21)26-19(29)7-12-3-2-4-12/h8-12,23H,2-7H2,1H3,(H,25,27)(H,26,29)
InChIKeyDVCTYSSNYQNJEN-UHFFFAOYSA-N
XLogP3.55
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-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-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide (CID 157159307) is 2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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)CC3CCC3)cnn12.
What is the InChIKey of 2-cyclobutyl-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 DVCTYSSNYQNJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-23-18-10-17(25-14-8-13(22)9-16-20(14)31-6-5-30-16)27-21-15(11-24-28(18)21)26-19(29)7-12-3-2-4-12/h8-12,23H,2-7H2,1H3,(H,25,27)(H,26,29).
What are the key properties of 2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
2-cyclobutyl-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 426.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-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 157159307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).