5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₁₉H₁₉FN₆O₃ — CID 155058605

About 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155058605) has the molecular formula C₁₉H₁₉FN₆O₃ and a molecular weight of 398.40 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155058605
• Molecular Formula: C₁₉H₁₉FN₆O₃
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.15
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NC3C[C@@H]3F)cnn12
• InChI: InChI=1S/C19H19FN6O3/c1-21-16-8-15(23-12-3-2-4-14-17(12)29-6-5-28-14)25-18-10(9-22-26(16)18)19(27)24-13-7-11(13)20/h2-4,8-9,11,13,21H,5-7H2,1H3,(H,23,25)(H,24,27)/t11-,13?/m0/s1
• InChIKey: SKZVMVNFXGDPNS-AMGKYWFPSA-N
• XLogP: 2.13
• TPSA: 101.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155058605) is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NC3C[C@@H]3F)cnn12.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SKZVMVNFXGDPNS-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H19FN6O3/c1-21-16-8-15(23-12-3-2-4-14-17(12)29-6-5-28-14)25-18-10(9-22-26(16)18)19(27)24-13-7-11(13)20/h2-4,8-9,11,13,21H,5-7H2,1H3,(H,23,25)(H,24,27)/t11-,13?/m0/s1.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[(2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155058605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155058605 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.