[(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C27H25N9O — CID 71481184

IUPAC[(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESNc1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIInChI=1S/C27H25N9O/c28-24-26-30-13-23(17-6-9-21(29-12-17)16-4-2-1-3-5-16)35(26)14-22(33-24)18-10-19-7-8-20(11-18)36(19)27(37)25-31-15-32-34-25/h1-6,9,12-15,18-20H,7-8,10-11H2,(H2,28,33)(H,31,32,34)/t18?,19-,20+
InChIKeyZLCNPQUYKAHNGY-IHWFROFDSA-N
MW491.56 g/mol
LogP3.71
Rot. Bonds4

About [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71481184) has the molecular formula C27H25N9O and a molecular weight of 491.56 g/mol. Its IUPAC name is [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71481184
Molecular FormulaC27H25N9O
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name[(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESNc1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIInChI=1S/C27H25N9O/c28-24-26-30-13-23(17-6-9-21(29-12-17)16-4-2-1-3-5-16)35(26)14-22(33-24)18-10-19-7-8-20(11-18)36(19)27(37)25-31-15-32-34-25/h1-6,9,12-15,18-20H,7-8,10-11H2,(H2,28,33)(H,31,32,34)/t18?,19-,20+
InChIKeyZLCNPQUYKAHNGY-IHWFROFDSA-N
XLogP3.71
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71481184) is [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-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-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is Nc1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12.
What is the InChIKey of [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ZLCNPQUYKAHNGY-IHWFROFDSA-N. The full InChI is InChI=1S/C27H25N9O/c28-24-26-30-13-23(17-6-9-21(29-12-17)16-4-2-1-3-5-16)35(26)14-22(33-24)18-10-19-7-8-20(11-18)36(19)27(37)25-31-15-32-34-25/h1-6,9,12-15,18-20H,7-8,10-11H2,(H2,28,33)(H,31,32,34)/t18?,19-,20+.
What are the key properties of [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 491.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[8-amino-3-(6-phenyl-3-pyridinyl)imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71481184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).