2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H21Cl2N9O3S — CID 129097765

About 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129097765) has the molecular formula C20H21Cl2N9O3S and a molecular weight of 538.42 g/mol. Its IUPAC name is 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129097765
• Molecular Formula: C20H21Cl2N9O3S
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(Cl)cnn2c1N1CCNS(=O)(=O)CC1
• InChI: InChI=1S/C20H21Cl2N9O3S/c1-11(27-19(32)15-17(23)28-30-5-2-3-24-18(15)30)12-9-13(21)16-14(22)10-25-31(16)20(12)29-6-4-26-35(33,34)8-7-29/h2-3,5,9-11,26H,4,6-8H2,1H3,(H2,23,28)(H,27,32)
• InChIKey: BXTBBSLACQPJEY-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 152.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129097765) is 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(Cl)cnn2c1N1CCNS(=O)(=O)CC1.

What is the InChIKey of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BXTBBSLACQPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N9O3S/c1-11(27-19(32)15-17(23)28-30-5-2-3-24-18(15)30)12-9-13(21)16-14(22)10-25-31(16)20(12)29-6-4-26-35(33,34)8-7-29/h2-3,5,9-11,26H,4,6-8H2,1H3,(H2,23,28)(H,27,32).

What are the key properties of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 538.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129097765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).