5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol

C27H33N7O — CID 156887604

IUPAC5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol
SMILESCCC1=CC(c2ccc(-c3cn4cc(C)nc4c(C)n3)cc2O)=NN=C(N2C[C@@H](C)N[C@@H](C)C2)C1
InChIInChI=1S/C27H33N7O/c1-6-20-9-23(31-32-26(10-20)33-12-16(2)28-17(3)13-33)22-8-7-21(11-25(22)35)24-15-34-14-18(4)29-27(34)19(5)30-24/h7-9,11,14-17,28,35H,6,10,12-13H2,1-5H3/t16-,17+
InChIKeyCEXSPTAEXKJOOD-CALCHBBNSA-N
MW471.61 g/mol
LogP4.24
Rot. Bonds3

About 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol

5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol (PubChem CID 156887604) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol.

Molecular Properties

Compound Name5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol
PubChem CID156887604
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol
SMILESCCC1=CC(c2ccc(-c3cn4cc(C)nc4c(C)n3)cc2O)=NN=C(N2C[C@@H](C)N[C@@H](C)C2)C1
InChIInChI=1S/C27H33N7O/c1-6-20-9-23(31-32-26(10-20)33-12-16(2)28-17(3)13-33)22-8-7-21(11-25(22)35)24-15-34-14-18(4)29-27(34)19(5)30-24/h7-9,11,14-17,28,35H,6,10,12-13H2,1-5H3/t16-,17+
InChIKeyCEXSPTAEXKJOOD-CALCHBBNSA-N
XLogP4.24
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348863
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
CID 156887983
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
CID 153348690
3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(3,5-dimethylpiperazin-1-yl)isochromen-1-one
CID 78147521
(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
2-[3-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887420
N-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]quinoxaline-5-carboxamide
CID 167500526
2-[3-[(3R)-3,4-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887572
5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-[6-(1-ethylazetidin-3-yl)pyridazin-3-yl]phenol
CID 168895445
2-[3-[(3R)-3,4-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol;dihydrochloride
CID 156887571

Frequently Asked Questions

What is the IUPAC name of 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol?
The IUPAC name of 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol (CID 156887604) is 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol.
What is the SMILES notation for 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol?
The canonical SMILES for 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol is CCC1=CC(c2ccc(-c3cn4cc(C)nc4c(C)n3)cc2O)=NN=C(N2C[C@@H](C)N[C@@H](C)C2)C1.
What is the InChIKey of 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol?
The InChIKey is CEXSPTAEXKJOOD-CALCHBBNSA-N. The full InChI is InChI=1S/C27H33N7O/c1-6-20-9-23(31-32-26(10-20)33-12-16(2)28-17(3)13-33)22-8-7-21(11-25(22)35)24-15-34-14-18(4)29-27(34)19(5)30-24/h7-9,11,14-17,28,35H,6,10,12-13H2,1-5H3/t16-,17+.
What are the key properties of 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol?
5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol has a molecular weight of 471.61 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol is sourced from PubChem (CID 156887604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).