N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide

C33H26N6O3S — CID 59513872

About N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide

N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide (PubChem CID 59513872) has the molecular formula C33H26N6O3S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide
• PubChem CID: 59513872
• Molecular Formula: C33H26N6O3S
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide
• SMILES: COc1cccc(C(=S)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2)c1
• InChI: InChI=1S/C33H26N6O3S/c1-40-25-9-5-7-22(19-25)32(43)35-23-8-4-6-21(18-23)31-30(27-10-2-3-15-39(27)38-31)26-13-14-34-33(37-26)36-24-11-12-28-29(20-24)42-17-16-41-28/h2-15,18-20H,16-17H2,1H3,(H,35,43)(H,34,36,37)
• InChIKey: UZYQBVXOGSVMNP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 94.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide?

The IUPAC name of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide (CID 59513872) is N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide.

What is the SMILES notation for N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide?

The canonical SMILES for N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide is COc1cccc(C(=S)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2)c1.

What is the InChIKey of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide?

The InChIKey is UZYQBVXOGSVMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O3S/c1-40-25-9-5-7-22(19-25)32(43)35-23-8-4-6-21(18-23)31-30(27-10-2-3-15-39(27)38-31)26-13-14-34-33(37-26)36-24-11-12-28-29(20-24)42-17-16-41-28/h2-15,18-20H,16-17H2,1H3,(H,35,43)(H,34,36,37).

What are the key properties of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide?

N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide has a molecular weight of 586.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 59513872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).