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

C51H52N12O5S2 — CID 158585029

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

(1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 158585029) has the molecular formula C51H52N12O5S2 and a molecular weight of 977.19 g/mol. Its IUPAC name is (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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: (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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: 158585029
• Molecular Formula: C51H52N12O5S2
• Molecular Weight: 977.19 g/mol
• Exact Mass: 976.36
• IUPAC Name: (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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: CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C26H26N6O3S.C25H26N6O2S/c1-36(34,35)24-23(18-11-19-8-9-20(12-18)31(19)15-33)30-26-21(14-29-32(26)25(24)27)17-7-10-22(28-13-17)16-5-3-2-4-6-16;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/h2-7,10,13-15,18-20H,8-9,11-12,27H2,1H3;2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t18?,19-,20+;17?,18-,19+
• InChIKey: HTSJYZHTTSTPBX-LLHGAGMCSA-N
• XLogP: 6.75
• TPSA: 238.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 158585029) is (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 HTSJYZHTTSTPBX-LLHGAGMCSA-N. The full InChI is InChI=1S/C26H26N6O3S.C25H26N6O2S/c1-36(34,35)24-23(18-11-19-8-9-20(12-18)31(19)15-33)30-26-21(14-29-32(26)25(24)27)17-7-10-22(28-13-17)16-5-3-2-4-6-16;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/h2-7,10,13-15,18-20H,8-9,11-12,27H2,1H3;2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t18?,19-,20+;17?,18-,19+.

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

(1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 977.19 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde;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 158585029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).