2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile

C21H17BrN4O3 — CID 69093549

IUPAC2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccc(N)nc32)cc(Br)c1OC
InChIInChI=1S/C21H17BrN4O3/c1-27-15-8-11(7-14(22)20(15)28-2)17-12-5-3-10-4-6-16(24)26-18(10)19(12)29-21(25)13(17)9-23/h3-8,17H,25H2,1-2H3,(H2,24,26)
InChIKeySIXQYVMJRDCCKD-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.81
Rot. Bonds3

About 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile

2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile (PubChem CID 69093549) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
PubChem CID69093549
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccc(N)nc32)cc(Br)c1OC
InChIInChI=1S/C21H17BrN4O3/c1-27-15-8-11(7-14(22)20(15)28-2)17-12-5-3-10-4-6-16(24)26-18(10)19(12)29-21(25)13(17)9-23/h3-8,17H,25H2,1-2H3,(H2,24,26)
InChIKeySIXQYVMJRDCCKD-UHFFFAOYSA-N
XLogP3.81
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The IUPAC name of 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile (CID 69093549) is 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile.
What is the SMILES notation for 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The canonical SMILES for 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccc(N)nc32)cc(Br)c1OC.
What is the InChIKey of 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The InChIKey is SIXQYVMJRDCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-27-15-8-11(7-14(22)20(15)28-2)17-12-5-3-10-4-6-16(24)26-18(10)19(12)29-21(25)13(17)9-23/h3-8,17H,25H2,1-2H3,(H2,24,26).
What are the key properties of 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile has a molecular weight of 453.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile is sourced from PubChem (CID 69093549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).