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

C20H21N7O3 — CID 157078567

IUPAC3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C#N)cnn12
InChIInChI=1S/C20H21N7O3/c1-12(10-21)8-18(28)25-14-11-23-27-17(22-2)9-16(26-20(14)27)24-13-4-3-5-15-19(13)30-7-6-29-15/h3-5,9,11-12,22H,6-8H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyADGLWUQVCYFRPU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.77
Rot. Bonds6

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

3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide (PubChem CID 157078567) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide.

Molecular Properties

Compound Name3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
PubChem CID157078567
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C#N)cnn12
InChIInChI=1S/C20H21N7O3/c1-12(10-21)8-18(28)25-14-11-23-27-17(22-2)9-16(26-20(14)27)24-13-4-3-5-15-19(13)30-7-6-29-15/h3-5,9,11-12,22H,6-8H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyADGLWUQVCYFRPU-UHFFFAOYSA-N
XLogP2.77
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
The IUPAC name of 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide (CID 157078567) is 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide.
What is the SMILES notation for 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
The canonical SMILES for 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C#N)cnn12.
What is the InChIKey of 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
The InChIKey is ADGLWUQVCYFRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-12(10-21)8-18(28)25-14-11-23-27-17(22-2)9-16(26-20(14)27)24-13-4-3-5-15-19(13)30-7-6-29-15/h3-5,9,11-12,22H,6-8H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide has a molecular weight of 407.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide is sourced from PubChem (CID 157078567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).