4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

C26H25N7O3 — CID 86720311

IUPAC4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/m0/s1
InChIKeyKNDZCDYPBLEVGQ-SFHVURJKSA-N
MW483.53 g/mol
LogP3.48
Rot. Bonds6

About 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 86720311) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
PubChem CID86720311
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/m0/s1
InChIKeyKNDZCDYPBLEVGQ-SFHVURJKSA-N
XLogP3.48
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (CID 86720311) is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The InChIKey is KNDZCDYPBLEVGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-3-21(34)32-13-6-7-18(32)25-31-22(23-24(27)29-12-14-33(23)25)16-9-10-17(19(15-16)36-2)26(35)30-20-8-4-5-11-28-20/h3-5,8-12,14-15,18H,1,6-7,13H2,2H3,(H2,27,29)(H,28,30,35)/t18-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 483.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 86720311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).