(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one

C26H25N5O3 — CID 158668845

IUPAC(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
SMILESC[C@@]1(O)C(=O)Cc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21
InChIInChI=1S/C26H25N5O3/c1-26(33)21-7-2-17(14-18(21)15-23(26)32)22-16-31-9-8-27-25(31)24(29-22)28-19-3-5-20(6-4-19)30-10-12-34-13-11-30/h2-9,14,16,33H,10-13,15H2,1H3,(H,28,29)/t26-/m0/s1
InChIKeyIDRWDZUURUCHIK-SANMLTNESA-N
MW455.52 g/mol
LogP3.31
Rot. Bonds4

About (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one

(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one (PubChem CID 158668845) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
PubChem CID158668845
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
SMILESC[C@@]1(O)C(=O)Cc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21
InChIInChI=1S/C26H25N5O3/c1-26(33)21-7-2-17(14-18(21)15-23(26)32)22-16-31-9-8-27-25(31)24(29-22)28-19-3-5-20(6-4-19)30-10-12-34-13-11-30/h2-9,14,16,33H,10-13,15H2,1H3,(H,28,29)/t26-/m0/s1
InChIKeyIDRWDZUURUCHIK-SANMLTNESA-N
XLogP3.31
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3H-indol-2-one
CID 149389474
6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-pyrano[2,3-b]pyridin-3-one
CID 153207771
3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one
CID 59473289
5-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-1-methyl-3H-indol-2-one
CID 153260150
6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one
CID 59473614
6-(5-ethyl-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 147813694
(3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one
CID 153030530
6-(3-hydrazinylphenyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 144744402
6-[3-(methylsulfonylmethyl)phenyl]-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 152942999
6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one
CID 147107388
4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11541211
6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
CID 134376937

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one?
The IUPAC name of (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one (CID 158668845) is (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one is C[C@@]1(O)C(=O)Cc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.
What is the InChIKey of (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one?
The InChIKey is IDRWDZUURUCHIK-SANMLTNESA-N. The full InChI is InChI=1S/C26H25N5O3/c1-26(33)21-7-2-17(14-18(21)15-23(26)32)22-16-31-9-8-27-25(31)24(29-22)28-19-3-5-20(6-4-19)30-10-12-34-13-11-30/h2-9,14,16,33H,10-13,15H2,1H3,(H,28,29)/t26-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one?
(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one has a molecular weight of 455.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one is sourced from PubChem (CID 158668845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).