1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H25N7O — CID 139303509

IUPAC1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Nc3ccccn3)c(C)c2)c2c(N)nccn12
InChIInChI=1S/C25H25N7O/c1-3-21(33)31-13-6-7-19(31)25-30-22(23-24(26)28-12-14-32(23)25)17-9-10-18(16(2)15-17)29-20-8-4-5-11-27-20/h3-5,8-12,14-15,19H,1,6-7,13H2,2H3,(H2,26,28)(H,27,29)/t19-/m0/s1
InChIKeyICWQPKKLSPNRGJ-IBGZPJMESA-N
MW439.52 g/mol
LogP4.28
Rot. Bonds5

About 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139303509) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139303509
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Nc3ccccn3)c(C)c2)c2c(N)nccn12
InChIInChI=1S/C25H25N7O/c1-3-21(33)31-13-6-7-19(31)25-30-22(23-24(26)28-12-14-32(23)25)17-9-10-18(16(2)15-17)29-20-8-4-5-11-27-20/h3-5,8-12,14-15,19H,1,6-7,13H2,2H3,(H2,26,28)(H,27,29)/t19-/m0/s1
InChIKeyICWQPKKLSPNRGJ-IBGZPJMESA-N
XLogP4.28
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123273568
4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 123647266
4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide
CID 166775256
(E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 139304023
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 71607802
3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide
CID 151876837
4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 71607624
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide
CID 163392570

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139303509) is 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Nc3ccccn3)c(C)c2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ICWQPKKLSPNRGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N7O/c1-3-21(33)31-13-6-7-19(31)25-30-22(23-24(26)28-12-14-32(23)25)17-9-10-18(16(2)15-17)29-20-8-4-5-11-27-20/h3-5,8-12,14-15,19H,1,6-7,13H2,2H3,(H2,26,28)(H,27,29)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 439.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139303509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).