Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C₂₈H₂₈N₆O₃ — CID 121455891

About Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 121455891) has the molecular formula C₂₈H₂₈N₆O₃ and a molecular weight of 496.57 g/mol. Its IUPAC name is cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 121455891
• Molecular Formula: C₂₈H₂₈N₆O₃
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: Nc1nccn2c([C@@H]3CCC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12
• InChI: InChI=1S/C28H28N6O3/c29-25-24-23(33-26(34(24)13-12-31-25)20-2-1-3-21(14-20)28(36)37)17-6-8-18(9-7-17)27(35)32-22-15-19(10-11-30-22)16-4-5-16/h6-13,15-16,20-21H,1-5,14H2,(H2,29,31)(H,36,37)(H,30,32,35)/t20-,21+/m1/s1
• InChIKey: HGGBOQGLNFPQQN-RTWAWAEBSA-N
• XLogP: 4.86
• TPSA: 135.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 121455891) is cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c([C@@H]3CCC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12.

What is the InChIKey of Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is HGGBOQGLNFPQQN-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H28N6O3/c29-25-24-23(33-26(34(24)13-12-31-25)20-2-1-3-21(14-20)28(36)37)17-6-8-18(9-7-17)27(35)32-22-15-19(10-11-30-22)16-4-5-16/h6-13,15-16,20-21H,1-5,14H2,(H2,29,31)(H,36,37)(H,30,32,35)/t20-,21+/m1/s1.

What are the key properties of Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?

Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121455891 — identifiers, structure, computed properties (public domain)

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