4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C27H27N7O3 — CID 71223125

IUPAC4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1nccn2c(C3CCN(C(=O)[C@@H]4CCOC4)C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C27H27N7O3/c28-24-23-22(17-4-6-18(7-5-17)26(35)31-21-3-1-2-10-29-21)32-25(34(23)13-11-30-24)19-8-12-33(15-19)27(36)20-9-14-37-16-20/h1-7,10-11,13,19-20H,8-9,12,14-16H2,(H2,28,30)(H,29,31,35)/t19?,20-/m1/s1
InChIKeyVAUSARRRJQUNKG-GFOWMXPYSA-N
MW497.56 g/mol
LogP2.98
Rot. Bonds5

About 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 71223125) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID71223125
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1nccn2c(C3CCN(C(=O)[C@@H]4CCOC4)C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C27H27N7O3/c28-24-23-22(17-4-6-18(7-5-17)26(35)31-21-3-1-2-10-29-21)32-25(34(23)13-11-30-24)19-8-12-33(15-19)27(36)20-9-14-37-16-20/h1-7,10-11,13,19-20H,8-9,12,14-16H2,(H2,28,30)(H,29,31,35)/t19?,20-/m1/s1
InChIKeyVAUSARRRJQUNKG-GFOWMXPYSA-N
XLogP2.98
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 71223125) is 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Nc1nccn2c(C3CCN(C(=O)[C@@H]4CCOC4)C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is VAUSARRRJQUNKG-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H27N7O3/c28-24-23-22(17-4-6-18(7-5-17)26(35)31-21-3-1-2-10-29-21)32-25(34(23)13-11-30-24)19-8-12-33(15-19)27(36)20-9-14-37-16-20/h1-7,10-11,13,19-20H,8-9,12,14-16H2,(H2,28,30)(H,29,31,35)/t19?,20-/m1/s1.
What are the key properties of 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 497.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71223125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).