[(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C29H29N9O4S — CID 67295288

About [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67295288) has the molecular formula C29H29N9O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• PubChem CID: 67295288
• Molecular Formula: C29H29N9O4S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.21
• IUPAC Name: [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• SMILES: COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1
• InChI: InChI=1S/C29H29N9O4S/c1-42-21-8-3-16(4-9-21)23-10-5-17(13-31-23)22-14-34-38-26(30)25(43(2,40)41)24(35-28(22)38)18-11-19-6-7-20(12-18)37(19)29(39)27-32-15-33-36-27/h3-5,8-10,13-15,18-20H,6-7,11-12,30H2,1-2H3,(H,32,33,36)/t18?,19-,20+
• InChIKey: ZJYGBESRYYXIOJ-IHWFROFDSA-N
• XLogP: 3.12
• TPSA: 174.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67295288) is [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

What is the SMILES notation for [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The canonical SMILES for [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1.

What is the InChIKey of [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The InChIKey is ZJYGBESRYYXIOJ-IHWFROFDSA-N. The full InChI is InChI=1S/C29H29N9O4S/c1-42-21-8-3-16(4-9-21)23-10-5-17(13-31-23)22-14-34-38-26(30)25(43(2,40)41)24(35-28(22)38)18-11-19-6-7-20(12-18)37(19)29(39)27-32-15-33-36-27/h3-5,8-10,13-15,18-20H,6-7,11-12,30H2,1-2H3,(H,32,33,36)/t18?,19-,20+.

What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

[(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 599.68 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67295288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).