4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C29H30N8O2 — CID 146177110

IUPAC4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C(C)C)C2
InChIInChI=1S/C29H30N8O2/c1-4-23(38)37-20-15-21(36(16-20)17(2)3)25(37)28-34-24(26-27(30)32-13-14-35(26)28)18-8-10-19(11-9-18)29(39)33-22-7-5-6-12-31-22/h4-14,17,20-21,25H,1,15-16H2,2-3H3,(H2,30,32)(H,31,33,39)/t20?,21-,25?/m0/s1
InChIKeyFTSZKTWFUOGAMN-JQJXBVGUSA-N
MW522.61 g/mol
LogP3.55
Rot. Bonds6

About 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177110) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177110
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C(C)C)C2
InChIInChI=1S/C29H30N8O2/c1-4-23(38)37-20-15-21(36(16-20)17(2)3)25(37)28-34-24(26-27(30)32-13-14-35(26)28)18-8-10-19(11-9-18)29(39)33-22-7-5-6-12-31-22/h4-14,17,20-21,25H,1,15-16H2,2-3H3,(H2,30,32)(H,31,33,39)/t20?,21-,25?/m0/s1
InChIKeyFTSZKTWFUOGAMN-JQJXBVGUSA-N
XLogP3.55
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177110) is 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C(C)C)C2.
What is the InChIKey of 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is FTSZKTWFUOGAMN-JQJXBVGUSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-4-23(38)37-20-15-21(36(16-20)17(2)3)25(37)28-34-24(26-27(30)32-13-14-35(26)28)18-8-10-19(11-9-18)29(39)33-22-7-5-6-12-31-22/h4-14,17,20-21,25H,1,15-16H2,2-3H3,(H2,30,32)(H,31,33,39)/t20?,21-,25?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 522.61 g/mol, XLogP of 3.55, 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-[(4S)-5-propan-2-yl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).