4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile

C27H27N5O — CID 126518461

IUPAC4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile
SMILESCOc1c(NCCNc2ccc(C(C)C)cn2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C27H27N5O/c1-18(2)21-11-12-25(31-16-21)30-14-13-29-24-17-32-26-22(5-4-6-23(26)27(24)33-3)20-9-7-19(15-28)8-10-20/h4-12,16-18,29H,13-14H2,1-3H3,(H,30,31)
InChIKeyWEIAYSXNPWGTAV-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.82
Rot. Bonds8

About 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile

4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile (PubChem CID 126518461) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile
PubChem CID126518461
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile
SMILESCOc1c(NCCNc2ccc(C(C)C)cn2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C27H27N5O/c1-18(2)21-11-12-25(31-16-21)30-14-13-29-24-17-32-26-22(5-4-6-23(26)27(24)33-3)20-9-7-19(15-28)8-10-20/h4-12,16-18,29H,13-14H2,1-3H3,(H,30,31)
InChIKeyWEIAYSXNPWGTAV-UHFFFAOYSA-N
XLogP5.82
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile (CID 126518461) is 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile is COc1c(NCCNc2ccc(C(C)C)cn2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile?
The InChIKey is WEIAYSXNPWGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-18(2)21-11-12-25(31-16-21)30-14-13-29-24-17-32-26-22(5-4-6-23(26)27(24)33-3)20-9-7-19(15-28)8-10-20/h4-12,16-18,29H,13-14H2,1-3H3,(H,30,31).
What are the key properties of 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile?
4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile has a molecular weight of 437.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[2-[(5-propan-2-yl-2-pyridinyl)amino]ethylamino]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).