4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline

C26H15F2N7O2 — CID 68743077

IUPAC4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C26H15F2N7O2/c1-13-4-6-16-20(14-5-7-17-18(9-14)37-26(27,28)36-17)30-10-31-22(16)19(13)21-15(3-2-8-29-21)23-24-25(34-11-32-23)35-12-33-24/h2-12H,1H3,(H,32,33,34,35)
InChIKeyOSOVMDVQNXPAMW-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.32
Rot. Bonds3

About 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline (PubChem CID 68743077) has the molecular formula C26H15F2N7O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
PubChem CID68743077
Molecular FormulaC26H15F2N7O2
Molecular Weight495.45 g/mol
Exact Mass495.13
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C26H15F2N7O2/c1-13-4-6-16-20(14-5-7-17-18(9-14)37-26(27,28)36-17)30-10-31-22(16)19(13)21-15(3-2-8-29-21)23-24-25(34-11-32-23)35-12-33-24/h2-12H,1H3,(H,32,33,34,35)
InChIKeyOSOVMDVQNXPAMW-UHFFFAOYSA-N
XLogP5.32
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline with MolForge

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Related Compounds

2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195227
2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195228
7-(1,3-Benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531722
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline (CID 68743077) is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline is Cc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
The InChIKey is OSOVMDVQNXPAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F2N7O2/c1-13-4-6-16-20(14-5-7-17-18(9-14)37-26(27,28)36-17)30-10-31-22(16)19(13)21-15(3-2-8-29-21)23-24-25(34-11-32-23)35-12-33-24/h2-12H,1H3,(H,32,33,34,35).
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline has a molecular weight of 495.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline is sourced from PubChem (CID 68743077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).