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

C22H26Cl2N8O3S — CID 129098046

About 2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129098046) has the molecular formula C22H26Cl2N8O3S and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129098046
• Molecular Formula: C22H26Cl2N8O3S
• Molecular Weight: 553.48 g/mol
• Exact Mass: 552.12
• IUPAC Name: 2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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)cnn2c1N1CCS(O)(O)C(C)(C)C1
• InChI: InChI=1S/C22H26Cl2N8O3S/c1-12(28-20(33)16-18(25)29-31-6-4-5-26-19(16)31)13-9-14(23)17-15(24)10-27-32(17)21(13)30-7-8-36(34,35)22(2,3)11-30/h4-6,9-10,12,34-35H,7-8,11H2,1-3H3,(H2,25,29)(H,28,33)
• InChIKey: FBVHZZNHGWHWQA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 146.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129098046) is 2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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)cnn2c1N1CCS(O)(O)C(C)(C)C1.

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

The InChIKey is FBVHZZNHGWHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8O3S/c1-12(28-20(33)16-18(25)29-31-6-4-5-26-19(16)31)13-9-14(23)17-15(24)10-27-32(17)21(13)30-7-8-36(34,35)22(2,3)11-30/h4-6,9-10,12,34-35H,7-8,11H2,1-3H3,(H2,25,29)(H,28,33).

What are the key properties of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 553.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 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-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129098046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).