4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal

C30H31FN4O — CID 87185895

IUPAC4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(CC(C)C(C=O)c2ccccc2)C3)cc1
InChIInChI=1S/C30H31FN4O/c1-21-8-14-26(15-9-21)32-30-29(24-10-12-25(31)13-11-24)33-28-19-34(16-17-35(28)30)18-22(2)27(20-36)23-6-4-3-5-7-23/h3-15,20,22,27,32H,16-19H2,1-2H3
InChIKeyVDLKVOZASFCRRL-UHFFFAOYSA-N
MW482.60 g/mol
LogP6.18
Rot. Bonds8

About 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal

4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal (PubChem CID 87185895) has the molecular formula C30H31FN4O and a molecular weight of 482.60 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal
PubChem CID87185895
Molecular FormulaC30H31FN4O
Molecular Weight482.60 g/mol
Exact Mass482.25
IUPAC Name4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(CC(C)C(C=O)c2ccccc2)C3)cc1
InChIInChI=1S/C30H31FN4O/c1-21-8-14-26(15-9-21)32-30-29(24-10-12-25(31)13-11-24)33-28-19-34(16-17-35(28)30)18-22(2)27(20-36)23-6-4-3-5-7-23/h3-15,20,22,27,32H,16-19H2,1-2H3
InChIKeyVDLKVOZASFCRRL-UHFFFAOYSA-N
XLogP6.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal?
The IUPAC name of 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal (CID 87185895) is 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal?
The canonical SMILES for 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(CC(C)C(C=O)c2ccccc2)C3)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal?
The InChIKey is VDLKVOZASFCRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O/c1-21-8-14-26(15-9-21)32-30-29(24-10-12-25(31)13-11-24)33-28-19-34(16-17-35(28)30)18-22(2)27(20-36)23-6-4-3-5-7-23/h3-15,20,22,27,32H,16-19H2,1-2H3.
What are the key properties of 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal?
4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal has a molecular weight of 482.60 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal is sourced from PubChem (CID 87185895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).