5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H22F2N6O4 — CID 154678741

IUPAC5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)O)cnn12
InChIInChI=1S/C20H22F2N6O4/c1-20(2,30)9-24-19(29)10-8-25-28-14(23-3)7-13(27-18(10)28)26-16-15(22)11(21)6-12-17(16)32-5-4-31-12/h6-8,23,30H,4-5,9H2,1-3H3,(H,24,29)(H,26,27)
InChIKeySBCMSRLLXLQYRL-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.06
Rot. Bonds6

About 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154678741) has the molecular formula C20H22F2N6O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154678741
Molecular FormulaC20H22F2N6O4
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC Name5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)O)cnn12
InChIInChI=1S/C20H22F2N6O4/c1-20(2,30)9-24-19(29)10-8-25-28-14(23-3)7-13(27-18(10)28)26-16-15(22)11(21)6-12-17(16)32-5-4-31-12/h6-8,23,30H,4-5,9H2,1-3H3,(H,24,29)(H,26,27)
InChIKeySBCMSRLLXLQYRL-UHFFFAOYSA-N
XLogP2.06
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154678741) is 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)O)cnn12.
What is the InChIKey of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SBCMSRLLXLQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O4/c1-20(2,30)9-24-19(29)10-8-25-28-14(23-3)7-13(27-18(10)28)26-16-15(22)11(21)6-12-17(16)32-5-4-31-12/h6-8,23,30H,4-5,9H2,1-3H3,(H,24,29)(H,26,27).
What are the key properties of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154678741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).