6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide

C26H23ClN6O4 — CID 171549146

IUPAC6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3ccc4cnn(C)c4n3)c(C)c(=O)c2c1
InChIInChI=1S/C26H23ClN6O4/c1-12-9-16(14(3)36-19-7-8-20(27)31-21(19)25(28)32-35)24-17(10-12)22(34)13(2)23(37-24)18-6-5-15-11-29-33(4)26(15)30-18/h5-11,14,35H,1-4H3,(H2,28,32)/t14-/m1/s1
InChIKeyPDQGHTCSQHSPET-CQSZACIVSA-N
MW518.96 g/mol
LogP4.64
Rot. Bonds5

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 171549146) has the molecular formula C26H23ClN6O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
PubChem CID171549146
Molecular FormulaC26H23ClN6O4
Molecular Weight518.96 g/mol
Exact Mass518.15
IUPAC Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3ccc4cnn(C)c4n3)c(C)c(=O)c2c1
InChIInChI=1S/C26H23ClN6O4/c1-12-9-16(14(3)36-19-7-8-20(27)31-21(19)25(28)32-35)24-17(10-12)22(34)13(2)23(37-24)18-6-5-15-11-29-33(4)26(15)30-18/h5-11,14,35H,1-4H3,(H2,28,32)/t14-/m1/s1
InChIKeyPDQGHTCSQHSPET-CQSZACIVSA-N
XLogP4.64
TPSA141.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide (CID 171549146) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3ccc4cnn(C)c4n3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is PDQGHTCSQHSPET-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-12-9-16(14(3)36-19-7-8-20(27)31-21(19)25(28)32-35)24-17(10-12)22(34)13(2)23(37-24)18-6-5-15-11-29-33(4)26(15)30-18/h5-11,14,35H,1-4H3,(H2,28,32)/t14-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 518.96 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 171549146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).