N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide

C61H66FN19O9 — CID 157159305

About N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide

N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide (PubChem CID 157159305) has the molecular formula C61H66FN19O9 and a molecular weight of 1228.32 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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
• PubChem CID: 157159305
• Molecular Formula: C61H66FN19O9
• Molecular Weight: 1228.32 g/mol
• Exact Mass: 1227.53
• IUPAC Name: N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
• SMILES: CCC(=O)Nc1cnn2c(NC)cc(Nc3ccc4c(c3)OCCO4)nc12.CNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)cnn12.CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)cnn12
• InChI: InChI=1S/C22H23N7O3.C21H23FN6O3.C18H20N6O3/c1-24-19-10-18(26-15-7-14(11-23)8-17-21(15)32-6-5-31-17)28-22-16(12-25-29(19)22)27-20(30)9-13-3-2-4-13;1-23-18-10-17(25-14-8-13(22)9-16-20(14)31-6-5-30-16)27-21-15(11-24-28(18)21)26-19(29)7-12-3-2-4-12;1-3-17(25)22-12-10-20-24-16(19-2)9-15(23-18(12)24)21-11-4-5-13-14(8-11)27-7-6-26-13/h7-8,10,12-13,24H,2-6,9H2,1H3,(H,26,28)(H,27,30);8-12,23H,2-7H2,1H3,(H,25,27)(H,26,29);4-5,8-10,19H,3,6-7H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: AMEKMOMLRUBVME-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 329.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.32
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?

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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide (CID 157159305) is N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide.

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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?

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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide is CCC(=O)Nc1cnn2c(NC)cc(Nc3ccc4c(c3)OCCO4)nc12.CNc1cc(Nc2cc(C#N)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)cnn12.CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC3CCC3)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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?

The InChIKey is AMEKMOMLRUBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3.C21H23FN6O3.C18H20N6O3/c1-24-19-10-18(26-15-7-14(11-23)8-17-21(15)32-6-5-31-17)28-22-16(12-25-29(19)22)27-20(30)9-13-3-2-4-13;1-23-18-10-17(25-14-8-13(22)9-16-20(14)31-6-5-30-16)27-21-15(11-24-28(18)21)26-19(29)7-12-3-2-4-12;1-3-17(25)22-12-10-20-24-16(19-2)9-15(23-18(12)24)21-11-4-5-13-14(8-11)27-7-6-26-13/h7-8,10,12-13,24H,2-6,9H2,1H3,(H,26,28)(H,27,30);8-12,23H,2-7H2,1H3,(H,25,27)(H,26,29);4-5,8-10,19H,3,6-7H2,1-2H3,(H,21,23)(H,22,25).

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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?

N-[5-[(7-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide has a molecular weight of 1228.32 g/mol, XLogP of 9.47, 17 rotatable bonds, 9 hydrogen bond donors, and 25 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-cyclobutylacetamide;2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 157159305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).