(3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one

C24H31N5O — CID 143469240

IUPAC(3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one
SMILESC=C(Nc1ccccc1C)c1nc(C(CC)CC[C@H](C)C(C)=O)n2ccnc(N)c12
InChIInChI=1S/C24H31N5O/c1-6-19(12-11-15(2)18(5)30)24-28-21(22-23(25)26-13-14-29(22)24)17(4)27-20-10-8-7-9-16(20)3/h7-10,13-15,19,27H,4,6,11-12H2,1-3,5H3,(H2,25,26)/t15-,19?/m0/s1
InChIKeyAJTYHKGCDAEDLR-FUKCDUGKSA-N
MW405.55 g/mol
LogP5.20
Rot. Bonds9

About (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one

(3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one (PubChem CID 143469240) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one.

Molecular Properties

Compound Name(3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one
PubChem CID143469240
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one
SMILESC=C(Nc1ccccc1C)c1nc(C(CC)CC[C@H](C)C(C)=O)n2ccnc(N)c12
InChIInChI=1S/C24H31N5O/c1-6-19(12-11-15(2)18(5)30)24-28-21(22-23(25)26-13-14-29(22)24)17(4)27-20-10-8-7-9-16(20)3/h7-10,13-15,19,27H,4,6,11-12H2,1-3,5H3,(H2,25,26)/t15-,19?/m0/s1
InChIKeyAJTYHKGCDAEDLR-FUKCDUGKSA-N
XLogP5.20
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one?
The IUPAC name of (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one (CID 143469240) is (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one.
What is the SMILES notation for (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one?
The canonical SMILES for (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one is C=C(Nc1ccccc1C)c1nc(C(CC)CC[C@H](C)C(C)=O)n2ccnc(N)c12.
What is the InChIKey of (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one?
The InChIKey is AJTYHKGCDAEDLR-FUKCDUGKSA-N. The full InChI is InChI=1S/C24H31N5O/c1-6-19(12-11-15(2)18(5)30)24-28-21(22-23(25)26-13-14-29(22)24)17(4)27-20-10-8-7-9-16(20)3/h7-10,13-15,19,27H,4,6,11-12H2,1-3,5H3,(H2,25,26)/t15-,19?/m0/s1.
What are the key properties of (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one?
(3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one has a molecular weight of 405.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[8-amino-1-[1-(2-methylanilino)ethenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyloctan-2-one is sourced from PubChem (CID 143469240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).