[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium

C25H32ClN4+ — CID 7090722

IUPAC[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccccc2)nc2cc(Cl)ccc12
InChIInChI=1S/C25H31ClN4/c1-4-30(5-2)17-9-10-19(3)27-25-22-15-14-21(26)18-23(22)28-24(29-25)16-13-20-11-7-6-8-12-20/h6-8,11-16,18-19H,4-5,9-10,17H2,1-3H3,(H,27,28,29)/p+1/b16-13+/t19-/m1/s1
InChIKeyJOQGBAQMZAEQDR-NRMGUKERSA-O
MW424.01 g/mol
LogP4.96
Rot. Bonds10

About [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium

[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium (PubChem CID 7090722) has the molecular formula C25H32ClN4+ and a molecular weight of 424.01 g/mol. Its IUPAC name is [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium
PubChem CID7090722
Molecular FormulaC25H32ClN4+
Molecular Weight424.01 g/mol
Exact Mass423.23
IUPAC Name[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccccc2)nc2cc(Cl)ccc12
InChIInChI=1S/C25H31ClN4/c1-4-30(5-2)17-9-10-19(3)27-25-22-15-14-21(26)18-23(22)28-24(29-25)16-13-20-11-7-6-8-12-20/h6-8,11-16,18-19H,4-5,9-10,17H2,1-3H3,(H,27,28,29)/p+1/b16-13+/t19-/m1/s1
InChIKeyJOQGBAQMZAEQDR-NRMGUKERSA-O
XLogP4.96
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium?
The IUPAC name of [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium (CID 7090722) is [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium.
What is the SMILES notation for [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium?
The canonical SMILES for [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium is CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccccc2)nc2cc(Cl)ccc12.
What is the InChIKey of [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium?
The InChIKey is JOQGBAQMZAEQDR-NRMGUKERSA-O. The full InChI is InChI=1S/C25H31ClN4/c1-4-30(5-2)17-9-10-19(3)27-25-22-15-14-21(26)18-23(22)28-24(29-25)16-13-20-11-7-6-8-12-20/h6-8,11-16,18-19H,4-5,9-10,17H2,1-3H3,(H,27,28,29)/p+1/b16-13+/t19-/m1/s1.
What are the key properties of [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium?
[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium has a molecular weight of 424.01 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium is sourced from PubChem (CID 7090722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).