6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one

C26H26N6O2 — CID 59473614

IUPAC6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(O)CN(c2ccc(Nc3nc(-c4ccc5c(c4)NC(=O)C5(C)C)cn4ccnc34)cc2)C1
InChIInChI=1S/C26H26N6O2/c1-25(2)19-9-4-16(12-20(19)30-24(25)33)21-13-31-11-10-27-23(31)22(29-21)28-17-5-7-18(8-6-17)32-14-26(3,34)15-32/h4-13,34H,14-15H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyQLWMBSKYTATXPI-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.94
Rot. Bonds4

About 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one

6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 59473614) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one
PubChem CID59473614
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(O)CN(c2ccc(Nc3nc(-c4ccc5c(c4)NC(=O)C5(C)C)cn4ccnc34)cc2)C1
InChIInChI=1S/C26H26N6O2/c1-25(2)19-9-4-16(12-20(19)30-24(25)33)21-13-31-11-10-27-23(31)22(29-21)28-17-5-7-18(8-6-17)32-14-26(3,34)15-32/h4-13,34H,14-15H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyQLWMBSKYTATXPI-UHFFFAOYSA-N
XLogP3.94
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 59473240
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
1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
CID 59473346
(3R)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpyrrolidin-3-ol
CID 59473243
(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
CID 158668845
1-[4-[[6-(5H-cyclopenta[b]pyridin-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
CID 147069990
6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
CID 134376937
1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperidin-4-ol
CID 59473526
3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one
CID 59473289
6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one
CID 147107388
1-methyl-5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3H-indol-2-one
CID 149389474
6-(5-ethyl-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 147813694

Frequently Asked Questions

What is the IUPAC name of 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 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) is 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one is CC1(O)CN(c2ccc(Nc3nc(-c4ccc5c(c4)NC(=O)C5(C)C)cn4ccnc34)cc2)C1.
What is the InChIKey of 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is QLWMBSKYTATXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-25(2)19-9-4-16(12-20(19)30-24(25)33)21-13-31-11-10-27-23(31)22(29-21)28-17-5-7-18(8-6-17)32-14-26(3,34)15-32/h4-13,34H,14-15H2,1-3H3,(H,28,29)(H,30,33).
What are the key properties of 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one?
6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 454.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 59473614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).