N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
C59H65F3N20O7 — CID 157428999
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
SMILESCCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4nccnc34)nc12.CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CCC(C)F)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CCC(C)F)cnn12
InChIInChI=1S/C20H22F2N6O3.C20H23FN6O3.C19H20N8O/c1-11(21)3-4-18(29)26-14-10-24-28-17(23-2)9-16(27-20(14)28)25-13-7-12(22)8-15-19(13)31-6-5-30-15;1-12(21)6-7-18(28)25-14-11-23-27-17(22-2)10-16(26-20(14)27)24-13-4-3-5-15-19(13)30-9-8-29-15;1-3-5-17(28)25-14-11-23-27-16(20-2)10-15(26-19(14)27)24-13-7-4-6-12-18(13)22-9-8-21-12/h7-11,23H,3-6H2,1-2H3,(H,25,27)(H,26,29);3-5,10-12,22H,6-9H2,1-2H3,(H,24,26)(H,25,28);4,6-11,20H,3,5H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyBQHOBYHAAZARQG-UHFFFAOYSA-N
MW1223.30 g/mol
LogP10.06
Rot. Bonds20
About N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide (PubChem CID 157428999) has the molecular formula C59H65F3N20O7 and a molecular weight of 1223.30 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]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide.
Molecular Properties
| Compound Name | N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide |
|---|---|
| PubChem CID | 157428999 |
| Molecular Formula | C59H65F3N20O7 |
| Molecular Weight | 1223.30 g/mol |
| Exact Mass | 1222.53 |
| IUPAC Name | N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide |
| SMILES | CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4nccnc34)nc12.CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CCC(C)F)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CCC(C)F)cnn12 |
| InChI | InChI=1S/C20H22F2N6O3.C20H23FN6O3.C19H20N8O/c1-11(21)3-4-18(29)26-14-10-24-28-17(23-2)9-16(27-20(14)28)25-13-7-12(22)8-15-19(13)31-6-5-30-15;1-12(21)6-7-18(28)25-14-11-23-27-17(22-2)10-16(26-20(14)27)24-13-4-3-5-15-19(13)30-9-8-29-15;1-3-5-17(28)25-14-11-23-27-16(20-2)10-15(26-19(14)27)24-13-7-4-6-12-18(13)22-9-8-21-12/h7-11,23H,3-6H2,1-2H3,(H,25,27)(H,26,29);3-5,10-12,22H,6-9H2,1-2H3,(H,24,26)(H,25,28);4,6-11,20H,3,5H2,1-2H3,(H,24,26)(H,25,28) |
| InChIKey | BQHOBYHAAZARQG-UHFFFAOYSA-N |
| XLogP | 10.06 |
| TPSA | 312.75 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1223.30 |
| LogP ≤ 5 | 10.06 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
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]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide (CID 157428999) is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide.
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]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide is CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4nccnc34)nc12.CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CCC(C)F)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CCC(C)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]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
The InChIKey is BQHOBYHAAZARQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3.C20H23FN6O3.C19H20N8O/c1-11(21)3-4-18(29)26-14-10-24-28-17(23-2)9-16(27-20(14)28)25-13-7-12(22)8-15-19(13)31-6-5-30-15;1-12(21)6-7-18(28)25-14-11-23-27-17(22-2)10-16(26-20(14)27)24-13-4-3-5-15-19(13)30-9-8-29-15;1-3-5-17(28)25-14-11-23-27-16(20-2)10-15(26-19(14)27)24-13-7-4-6-12-18(13)22-9-8-21-12/h7-11,23H,3-6H2,1-2H3,(H,25,27)(H,26,29);3-5,10-12,22H,6-9H2,1-2H3,(H,24,26)(H,25,28);4,6-11,20H,3,5H2,1-2H3,(H,24,26)(H,25,28).
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]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide has a molecular weight of 1223.30 g/mol, XLogP of 10.06, 20 rotatable bonds, 9 hydrogen bond donors, and 24 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]-4-fluoropentanamide;4-fluoro-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pentanamide;N-[7-(methylamino)-5-(quinoxalin-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide is sourced from PubChem (CID 157428999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157428999 — identifiers, structure, computed properties (public domain)
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