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

C21H25FN6O4 — CID 154678705

IUPAC5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)CO)cnn12
InChIInChI=1S/C21H25FN6O4/c1-21(2,11-29)10-24-20(30)13-9-25-28-17(23-3)8-16(27-19(13)28)26-14-6-12(22)7-15-18(14)32-5-4-31-15/h6-9,23,29H,4-5,10-11H2,1-3H3,(H,24,30)(H,26,27)
InChIKeyPNMLWVCPQOSHOM-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.17
Rot. Bonds7

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

5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154678705) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154678705
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)CO)cnn12
InChIInChI=1S/C21H25FN6O4/c1-21(2,11-29)10-24-20(30)13-9-25-28-17(23-3)8-16(27-19(13)28)26-14-6-12(22)7-15-18(14)32-5-4-31-15/h6-9,23,29H,4-5,10-11H2,1-3H3,(H,24,30)(H,26,27)
InChIKeyPNMLWVCPQOSHOM-UHFFFAOYSA-N
XLogP2.17
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154678705) is 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)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-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)CO)cnn12.
What is the InChIKey of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PNMLWVCPQOSHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-21(2,11-29)10-24-20(30)13-9-25-28-17(23-3)8-16(27-19(13)28)26-14-6-12(22)7-15-18(14)32-5-4-31-15/h6-9,23,29H,4-5,10-11H2,1-3H3,(H,24,30)(H,26,27).
What are the key properties of 5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154678705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).