2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile

C18H11BrN4O — CID 16735491

IUPAC2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3cnccc23)C1c1cncc(Br)c1
InChIInChI=1S/C18H11BrN4O/c19-12-5-11(8-23-9-12)16-14-2-1-10-7-22-4-3-13(10)17(14)24-18(21)15(16)6-20/h1-5,7-9,16H,21H2
InChIKeyHNHRTHRGCYMYRX-UHFFFAOYSA-N
MW379.22 g/mol
LogP3.61
Rot. Bonds1

About 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile

2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile (PubChem CID 16735491) has the molecular formula C18H11BrN4O and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile
PubChem CID16735491
Molecular FormulaC18H11BrN4O
Molecular Weight379.22 g/mol
Exact Mass378.01
IUPAC Name2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3cnccc23)C1c1cncc(Br)c1
InChIInChI=1S/C18H11BrN4O/c19-12-5-11(8-23-9-12)16-14-2-1-10-7-22-4-3-13(10)17(14)24-18(21)15(16)6-20/h1-5,7-9,16H,21H2
InChIKeyHNHRTHRGCYMYRX-UHFFFAOYSA-N
XLogP3.61
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
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CID 700282
2-amino-6-chloro-4-pyridin-4-yl-4H-benzo[h]chromene-3-carbonitrile
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2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
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(4R)-2-amino-4-(3-iodophenyl)-4H-pyrano[2,3-c]pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile (CID 16735491) is 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3cnccc23)C1c1cncc(Br)c1.
What is the InChIKey of 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
The InChIKey is HNHRTHRGCYMYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O/c19-12-5-11(8-23-9-12)16-14-2-1-10-7-22-4-3-13(10)17(14)24-18(21)15(16)6-20/h1-5,7-9,16H,21H2.
What are the key properties of 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile has a molecular weight of 379.22 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-3-pyridinyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile is sourced from PubChem (CID 16735491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).