2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H20N6OS — CID 121259554

About 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259554) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259554
• Molecular Formula: C25H20N6OS
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.14
• IUPAC Name: 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC#Cc1csc2nc([C@@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)cc12
• InChI: InChI=1S/C25H20N6OS/c1-3-8-17-14-33-25-19(17)13-18(16-9-5-4-6-10-16)21(29-25)15(2)28-24(32)20-22(26)30-31-12-7-11-27-23(20)31/h4-7,9-15H,1-2H3,(H2,26,30)(H,28,32)/t15-/m1/s1
• InChIKey: OGGWXFXYLKPTIQ-OAHLLOKOSA-N
• XLogP: 4.45
• TPSA: 98.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259554) is 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC#Cc1csc2nc([C@@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)cc12.

What is the InChIKey of 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OGGWXFXYLKPTIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-3-8-17-14-33-25-19(17)13-18(16-9-5-4-6-10-16)21(29-25)15(2)28-24(32)20-22(26)30-31-12-7-11-27-23(20)31/h4-7,9-15H,1-2H3,(H2,26,30)(H,28,32)/t15-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-(5-phenyl-3-prop-1-ynylthieno[2,3-b]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).