3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane

C28H33N7O — CID 170062378

IUPAC3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane
SMILESCc1cc(-c2cnc3[nH]cc(-c4cnn(C5CCN(C)CC5)c4)c3n2)cc(C)c1N1CC2CC(C1)O2
InChIInChI=1S/C28H33N7O/c1-17-8-19(9-18(2)27(17)34-15-22-10-23(16-34)36-22)25-13-30-28-26(32-25)24(12-29-28)20-11-31-35(14-20)21-4-6-33(3)7-5-21/h8-9,11-14,21-23H,4-7,10,15-16H2,1-3H3,(H,29,30)
InChIKeyIRIKINYBHJEAKJ-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.35
Rot. Bonds4

About 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane

3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane (PubChem CID 170062378) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane
PubChem CID170062378
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane
SMILESCc1cc(-c2cnc3[nH]cc(-c4cnn(C5CCN(C)CC5)c4)c3n2)cc(C)c1N1CC2CC(C1)O2
InChIInChI=1S/C28H33N7O/c1-17-8-19(9-18(2)27(17)34-15-22-10-23(16-34)36-22)25-13-30-28-26(32-25)24(12-29-28)20-11-31-35(14-20)21-4-6-33(3)7-5-21/h8-9,11-14,21-23H,4-7,10,15-16H2,1-3H3,(H,29,30)
InChIKeyIRIKINYBHJEAKJ-UHFFFAOYSA-N
XLogP4.35
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane with MolForge

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Related Compounds

4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]-2,2-dimethylmorpholine
CID 170062390
4-[5-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazol-2-yl]morpholine
CID 170063141
2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
CID 170062795
2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
CID 170062457
4-[5-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3-methyl-2-pyridinyl]-2,2-dimethylmorpholine
CID 170062880
7-[5-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3-methyl-2-pyridinyl]-4-oxa-7-azaspiro[2.5]octane
CID 170062889
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
CID 167220029
1-[5-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-morpholin-4-yl-3-pyridinyl]-N,N-dimethylmethanamine
CID 170062627
1-[5-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-morpholin-4-ylphenyl]-N,N-dimethylmethanamine
CID 170062394
[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 146274685
4-[2-[(4aS)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 155777585
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 146274382

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane (CID 170062378) is 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane is Cc1cc(-c2cnc3[nH]cc(-c4cnn(C5CCN(C)CC5)c4)c3n2)cc(C)c1N1CC2CC(C1)O2.
What is the InChIKey of 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane?
The InChIKey is IRIKINYBHJEAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-17-8-19(9-18(2)27(17)34-15-22-10-23(16-34)36-22)25-13-30-28-26(32-25)24(12-29-28)20-11-31-35(14-20)21-4-6-33(3)7-5-21/h8-9,11-14,21-23H,4-7,10,15-16H2,1-3H3,(H,29,30).
What are the key properties of 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane?
3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane has a molecular weight of 483.62 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170062378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).