N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide

C21H20FN7O3 — CID 162114478

IUPACN-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
SMILESCNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C21H20FN7O3/c1-24-18-8-17(26-14-4-11(9-23)5-16-20(14)32-3-2-31-16)28-21-15(10-25-29(18)21)27-19(30)7-12-6-13(12)22/h4-5,8,10,12-13,24H,2-3,6-7H2,1H3,(H,26,28)(H,27,30)/t12-,13-/m0/s1
InChIKeyZGOVWOLZBXLAAU-STQMWFEESA-N
MW437.44 g/mol
LogP2.84
Rot. Bonds6

About N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide

N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide (PubChem CID 162114478) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide.

Molecular Properties

Compound NameN-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
PubChem CID162114478
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC NameN-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
SMILESCNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C21H20FN7O3/c1-24-18-8-17(26-14-4-11(9-23)5-16-20(14)32-3-2-31-16)28-21-15(10-25-29(18)21)27-19(30)7-12-6-13(12)22/h4-5,8,10,12-13,24H,2-3,6-7H2,1H3,(H,26,28)(H,27,30)/t12-,13-/m0/s1
InChIKeyZGOVWOLZBXLAAU-STQMWFEESA-N
XLogP2.84
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
The IUPAC name of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide (CID 162114478) is N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide.
What is the SMILES notation for N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
The canonical SMILES for N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide is CNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
The InChIKey is ZGOVWOLZBXLAAU-STQMWFEESA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-24-18-8-17(26-14-4-11(9-23)5-16-20(14)32-3-2-31-16)28-21-15(10-25-29(18)21)27-19(30)7-12-6-13(12)22/h4-5,8,10,12-13,24H,2-3,6-7H2,1H3,(H,26,28)(H,27,30)/t12-,13-/m0/s1.
What are the key properties of N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide has a molecular weight of 437.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide is sourced from PubChem (CID 162114478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).