N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C26H18ClF2N5O — CID 86680922

IUPACN-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cncc(-c2cnc(Cl)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C26H18ClF2N5O/c1-14-25(20-5-3-4-6-31-20)34-22-9-16(28)8-19(29)24(22)26(14)33-21-10-23(27)32-13-18(21)15-7-17(35-2)12-30-11-15/h3-13H,1-2H3,(H,32,33,34)
InChIKeyBJZPNFXFQRQMQC-UHFFFAOYSA-N
MW489.91 g/mol
LogP6.75
Rot. Bonds5

About N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 86680922) has the molecular formula C26H18ClF2N5O and a molecular weight of 489.91 g/mol. Its IUPAC name is N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID86680922
Molecular FormulaC26H18ClF2N5O
Molecular Weight489.91 g/mol
Exact Mass489.12
IUPAC NameN-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cncc(-c2cnc(Cl)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C26H18ClF2N5O/c1-14-25(20-5-3-4-6-31-20)34-22-9-16(28)8-19(29)24(22)26(14)33-21-10-23(27)32-13-18(21)15-7-17(35-2)12-30-11-15/h3-13H,1-2H3,(H,32,33,34)
InChIKeyBJZPNFXFQRQMQC-UHFFFAOYSA-N
XLogP6.75
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 86680922) is N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1cncc(-c2cnc(Cl)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1.
What is the InChIKey of N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is BJZPNFXFQRQMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N5O/c1-14-25(20-5-3-4-6-31-20)34-22-9-16(28)8-19(29)24(22)26(14)33-21-10-23(27)32-13-18(21)15-7-17(35-2)12-30-11-15/h3-13H,1-2H3,(H,32,33,34).
What are the key properties of N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 489.91 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 86680922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).