2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C26H18FN3O5 — CID 142491664

IUPAC2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(O)cc32)cc1-c1cnc(F)c(C)c1
InChIInChI=1S/C26H18FN3O5/c1-12-7-14(11-30-24(12)27)16-8-13(3-5-19(16)33-2)21-18(10-28)25(29)35-23-17-9-15(31)4-6-20(17)34-26(32)22(21)23/h3-9,11,21,31H,29H2,1-2H3
InChIKeyUULANXWGIQQJCT-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.23
Rot. Bonds3

About 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491664) has the molecular formula C26H18FN3O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491664
Molecular FormulaC26H18FN3O5
Molecular Weight471.44 g/mol
Exact Mass471.12
IUPAC Name2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(O)cc32)cc1-c1cnc(F)c(C)c1
InChIInChI=1S/C26H18FN3O5/c1-12-7-14(11-30-24(12)27)16-8-13(3-5-19(16)33-2)21-18(10-28)25(29)35-23-17-9-15(31)4-6-20(17)34-26(32)22(21)23/h3-9,11,21,31H,29H2,1-2H3
InChIKeyUULANXWGIQQJCT-UHFFFAOYSA-N
XLogP4.23
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-9-hydroxy-4-(4-methoxy-3-phenylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491673
2-amino-9-hydroxy-4-[4-methoxy-3-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
CID 160528459
2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491924
2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491731
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595140
2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
CID 158420909
2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491734
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-[4-methoxy-3-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
CID 158135926
(4R)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40795980

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491664) is 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(O)cc32)cc1-c1cnc(F)c(C)c1.
What is the InChIKey of 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is UULANXWGIQQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O5/c1-12-7-14(11-30-24(12)27)16-8-13(3-5-19(16)33-2)21-18(10-28)25(29)35-23-17-9-15(31)4-6-20(17)34-26(32)22(21)23/h3-9,11,21,31H,29H2,1-2H3.
What are the key properties of 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 471.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).