2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H23ClN8O3S — CID 129097495

About 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129097495) has the molecular formula C21H23ClN8O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129097495
• Molecular Formula: C21H23ClN8O3S
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCCS(=O)(=O)CC1
• InChI: InChI=1S/C21H23ClN8O3S/c1-13(26-20(31)17-18(23)27-30-6-2-4-25-19(17)30)14-10-15(22)16-11-24-12-29(16)21(14)28-5-3-8-34(32,33)9-7-28/h2,4,6,10-13H,3,5,7-9H2,1H3,(H2,23,27)(H,26,31)
• InChIKey: PYTVSMOYQSXMHP-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129097495) is 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCCS(=O)(=O)CC1.

What is the InChIKey of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PYTVSMOYQSXMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O3S/c1-13(26-20(31)17-18(23)27-30-6-2-4-25-19(17)30)14-10-15(22)16-11-24-12-29(16)21(14)28-5-3-8-34(32,33)9-7-28/h2,4,6,10-13H,3,5,7-9H2,1H3,(H2,23,27)(H,26,31).

What are the key properties of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.99 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazepan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129097495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).