5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H17FN6O3 — CID 165075205

IUPAC5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[2H]C([2H])([2H])Nc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(C(=O)NC)cnn12
InChIInChI=1S/C17H17FN6O3/c1-19-14-7-13(23-16-10(17(25)20-2)8-21-24(14)16)22-11-5-9(18)6-12-15(11)27-4-3-26-12/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)/i1D3
InChIKeyBMRLOOKSVCXXEB-FIBGUPNXSA-N
MW375.38 g/mol
LogP1.78
Rot. Bonds5

About 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 165075205) has the molecular formula C17H17FN6O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID165075205
Molecular FormulaC17H17FN6O3
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[2H]C([2H])([2H])Nc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(C(=O)NC)cnn12
InChIInChI=1S/C17H17FN6O3/c1-19-14-7-13(23-16-10(17(25)20-2)8-21-24(14)16)22-11-5-9(18)6-12-15(11)27-4-3-26-12/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)/i1D3
InChIKeyBMRLOOKSVCXXEB-FIBGUPNXSA-N
XLogP1.78
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 165075205) is 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]C([2H])([2H])Nc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(C(=O)NC)cnn12.
What is the InChIKey of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BMRLOOKSVCXXEB-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H17FN6O3/c1-19-14-7-13(23-16-10(17(25)20-2)8-21-24(14)16)22-11-5-9(18)6-12-15(11)27-4-3-26-12/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)/i1D3.
What are the key properties of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165075205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).