1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline

C28H17F2N5O2 — CID 68782537

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2cc[nH]c12
InChIInChI=1S/C28H17F2N5O2/c1-15-4-6-18-17(8-11-32-24(18)16-5-7-21-22(13-16)37-28(29,30)36-21)23(15)25-19(3-2-10-31-25)26-27-20(9-12-33-27)34-14-35-26/h2-14,33H,1H3
InChIKeyQAONRVMLKRBZJM-UHFFFAOYSA-N
MW493.47 g/mol
LogP6.53
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline (PubChem CID 68782537) has the molecular formula C28H17F2N5O2 and a molecular weight of 493.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline
PubChem CID68782537
Molecular FormulaC28H17F2N5O2
Molecular Weight493.47 g/mol
Exact Mass493.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2cc[nH]c12
InChIInChI=1S/C28H17F2N5O2/c1-15-4-6-18-17(8-11-32-24(18)16-5-7-21-22(13-16)37-28(29,30)36-21)23(15)25-19(3-2-10-31-25)26-27-20(9-12-33-27)34-14-35-26/h2-14,33H,1H3
InChIKeyQAONRVMLKRBZJM-UHFFFAOYSA-N
XLogP6.53
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine
CID 46178283
Lut-014
CID 138319775
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049430
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11123617
1-Benzo[1,3]dioxol-5-yl-2-(5-p-tolyl-pyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12993019
N-(2-(1H-imidazol-4-yl)ethyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223954
N-((1H-imidazol-2-yl)methyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223967
N-((1H-imidazol-2-yl)methyl)-6-(benzo[d][1,3]dioxol-5-yl)-N-methylquinazolin-4-amine
CID 44968225
1-(5-Indol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 50902804
6-(1,3-benzodioxol-5-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-methylimidazo[4,5-c]pyridin-2-amine
CID 117769596
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole
CID 134230238
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-1H-indole
CID 134230273

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline (CID 68782537) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline is Cc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2cc[nH]c12.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline?
The InChIKey is QAONRVMLKRBZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F2N5O2/c1-15-4-6-18-17(8-11-32-24(18)16-5-7-21-22(13-16)37-28(29,30)36-21)23(15)25-19(3-2-10-31-25)26-27-20(9-12-33-27)34-14-35-26/h2-14,33H,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline has a molecular weight of 493.47 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline is sourced from PubChem (CID 68782537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).