6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one

C24H22N6O2 — CID 134376937

IUPAC6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCCC5)cc4)n3)cc2N1
InChIInChI=1S/C24H22N6O2/c31-22-15-32-21-8-3-16(13-19(21)27-22)20-14-30-12-9-25-24(30)23(28-20)26-17-4-6-18(7-5-17)29-10-1-2-11-29/h3-9,12-14H,1-2,10-11,15H2,(H,26,28)(H,27,31)
InChIKeyIHSPQEUVVLNQDF-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.07
Rot. Bonds4

About 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one

6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 134376937) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
PubChem CID134376937
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCCC5)cc4)n3)cc2N1
InChIInChI=1S/C24H22N6O2/c31-22-15-32-21-8-3-16(13-19(21)27-22)20-14-30-12-9-25-24(30)23(28-20)26-17-4-6-18(7-5-17)29-10-1-2-11-29/h3-9,12-14H,1-2,10-11,15H2,(H,26,28)(H,27,31)
InChIKeyIHSPQEUVVLNQDF-UHFFFAOYSA-N
XLogP4.07
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one (CID 134376937) is 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCCC5)cc4)n3)cc2N1.
What is the InChIKey of 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IHSPQEUVVLNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c31-22-15-32-21-8-3-16(13-19(21)27-22)20-14-30-12-9-25-24(30)23(28-20)26-17-4-6-18(7-5-17)29-10-1-2-11-29/h3-9,12-14H,1-2,10-11,15H2,(H,26,28)(H,27,31).
What are the key properties of 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 426.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).