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

C26H19F2N9O2 — CID 68743076

IUPAC4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12.NN
InChIInChI=1S/C26H15F2N7O2.H4N2/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;1-2/h2-12H,1H3,(H,32,33,34,35);1-2H2
InChIKeyXXJFTTXWVSNGLD-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.14
Rot. Bonds3

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

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine (PubChem CID 68743076) has the molecular formula C26H19F2N9O2 and a molecular weight of 527.50 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;hydrazine.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine
PubChem CID68743076
Molecular FormulaC26H19F2N9O2
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12.NN
InChIInChI=1S/C26H15F2N7O2.H4N2/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;1-2/h2-12H,1H3,(H,32,33,34,35);1-2H2
InChIKeyXXJFTTXWVSNGLD-UHFFFAOYSA-N
XLogP4.14
TPSA163.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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;hydrazine?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine (CID 68743076) is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine.
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;hydrazine?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine is Cc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12.NN.
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;hydrazine?
The InChIKey is XXJFTTXWVSNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F2N7O2.H4N2/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;1-2/h2-12H,1H3,(H,32,33,34,35);1-2H2.
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;hydrazine?
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine has a molecular weight of 527.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 10 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;hydrazine is sourced from PubChem (CID 68743076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).