2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile

C21H17ClN4O — CID 3168011

IUPAC2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile
SMILESCc1cc(C)c2cc(C3C(C#N)=C(N)Oc4cc(N)ccc43)c(Cl)nc2c1
InChIInChI=1S/C21H17ClN4O/c1-10-5-11(2)14-8-15(20(22)26-17(14)6-10)19-13-4-3-12(24)7-18(13)27-21(25)16(19)9-23/h3-8,19H,24-25H2,1-2H3
InChIKeyQDPIBKRGPIMYQS-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.31
Rot. Bonds1

About 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile (PubChem CID 3168011) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile
PubChem CID3168011
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile
SMILESCc1cc(C)c2cc(C3C(C#N)=C(N)Oc4cc(N)ccc43)c(Cl)nc2c1
InChIInChI=1S/C21H17ClN4O/c1-10-5-11(2)14-8-15(20(22)26-17(14)6-10)19-13-4-3-12(24)7-18(13)27-21(25)16(19)9-23/h3-8,19H,24-25H2,1-2H3
InChIKeyQDPIBKRGPIMYQS-UHFFFAOYSA-N
XLogP4.31
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1076883
prop-2-enyl (4S)-6-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119686
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(1R)-3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 996629
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3688830
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
CID 40841906
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile (CID 3168011) is 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile is Cc1cc(C)c2cc(C3C(C#N)=C(N)Oc4cc(N)ccc43)c(Cl)nc2c1.
What is the InChIKey of 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile?
The InChIKey is QDPIBKRGPIMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-10-5-11(2)14-8-15(20(22)26-17(14)6-10)19-13-4-3-12(24)7-18(13)27-21(25)16(19)9-23/h3-8,19H,24-25H2,1-2H3.
What are the key properties of 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3168011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).