N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide

C20H22F2N6O3 — CID 159200583

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CCCC(F)F)cnn12
InChIInChI=1S/C20H22F2N6O3/c1-23-17-10-16(25-12-4-2-5-14-19(12)31-9-8-30-14)27-20-13(11-24-28(17)20)26-18(29)7-3-6-15(21)22/h2,4-5,10-11,15,23H,3,6-9H2,1H3,(H,25,27)(H,26,29)
InChIKeyKPFRYFRSZXNKGA-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.66
Rot. Bonds8

About N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide

N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide (PubChem CID 159200583) has the molecular formula C20H22F2N6O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide
PubChem CID159200583
Molecular FormulaC20H22F2N6O3
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CCCC(F)F)cnn12
InChIInChI=1S/C20H22F2N6O3/c1-23-17-10-16(25-12-4-2-5-14-19(12)31-9-8-30-14)27-20-13(11-24-28(17)20)26-18(29)7-3-6-15(21)22/h2,4-5,10-11,15,23H,3,6-9H2,1H3,(H,25,27)(H,26,29)
InChIKeyKPFRYFRSZXNKGA-UHFFFAOYSA-N
XLogP3.66
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide (CID 159200583) is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CCCC(F)F)cnn12.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide?
The InChIKey is KPFRYFRSZXNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3/c1-23-17-10-16(25-12-4-2-5-14-19(12)31-9-8-30-14)27-20-13(11-24-28(17)20)26-18(29)7-3-6-15(21)22/h2,4-5,10-11,15,23H,3,6-9H2,1H3,(H,25,27)(H,26,29).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide has a molecular weight of 432.43 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide is sourced from PubChem (CID 159200583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).