(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C53H57N13O5S2 — CID 159053226

About (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159053226) has the molecular formula C53H57N13O5S2 and a molecular weight of 1020.26 g/mol. Its IUPAC name is (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159053226
• Molecular Formula: C53H57N13O5S2
• Molecular Weight: 1020.26 g/mol
• Exact Mass: 1019.40
• IUPAC Name: (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCNC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C28H31N7O3S.C25H26N6O2S/c1-3-30-28(36)34-20-10-11-21(34)14-19(13-20)24-25(39(2,37)38)26(29)35-27(33-24)22(16-32-35)18-9-12-23(31-15-18)17-7-5-4-6-8-17;1-34(32,33)23-22(17-11-18-8-9-19(12-17)29-18)30-25-20(14-28-31(25)24(23)26)16-7-10-21(27-13-16)15-5-3-2-4-6-15/h4-9,12,15-16,19-21H,3,10-11,13-14,29H2,1-2H3,(H,30,36);2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t19?,20-,21+;17?,18-,19+
• InChIKey: JXNPGWKVAUEJOZ-OSRMPYCZSA-N
• XLogP: 7.33
• TPSA: 250.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.26
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 159053226) is (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is CCNC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is JXNPGWKVAUEJOZ-OSRMPYCZSA-N. The full InChI is InChI=1S/C28H31N7O3S.C25H26N6O2S/c1-3-30-28(36)34-20-10-11-21(34)14-19(13-20)24-25(39(2,37)38)26(29)35-27(33-24)22(16-32-35)18-9-12-23(31-15-18)17-7-5-4-6-8-17;1-34(32,33)23-22(17-11-18-8-9-19(12-17)29-18)30-25-20(14-28-31(25)24(23)26)16-7-10-21(27-13-16)15-5-3-2-4-6-15/h4-9,12,15-16,19-21H,3,10-11,13-14,29H2,1-2H3,(H,30,36);2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t19?,20-,21+;17?,18-,19+.

What are the key properties of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1020.26 g/mol, XLogP of 7.33, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159053226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).