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

C28H21F2N7O2 — CID 68782536

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline;hydrazine
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2cc[nH]c12.NN
InChIInChI=1S/C28H17F2N5O2.H4N2/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;1-2/h2-14,33H,1H3;1-2H2
InChIKeySLJLEYRQFDPZCE-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.35
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;hydrazine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline;hydrazine (PubChem CID 68782536) has the molecular formula C28H21F2N7O2 and a molecular weight of 525.52 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;hydrazine.

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;hydrazine
PubChem CID68782536
Molecular FormulaC28H21F2N7O2
Molecular Weight525.52 g/mol
Exact Mass525.17
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;hydrazine
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2cc[nH]c12.NN
InChIInChI=1S/C28H17F2N5O2.H4N2/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;1-2/h2-14,33H,1H3;1-2H2
InChIKeySLJLEYRQFDPZCE-UHFFFAOYSA-N
XLogP5.35
TPSA137.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline;hydrazine?
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;hydrazine (CID 68782536) 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;hydrazine.
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;hydrazine?
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;hydrazine is Cc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2cc[nH]c12.NN.
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;hydrazine?
The InChIKey is SLJLEYRQFDPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F2N5O2.H4N2/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;1-2/h2-14,33H,1H3;1-2H2.
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;hydrazine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline;hydrazine has a molecular weight of 525.52 g/mol, XLogP of 5.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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;hydrazine is sourced from PubChem (CID 68782536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).