2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C42H36BClN12O2 — CID 157213839

IUPAC2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cccc(-n2ncc3ccc(-c4nccc(C#N)n4)cc32)n1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.N#Cc1ccnc(Cl)n1
InChIInChI=1S/C19H22BN3O2.C18H12N6.C5H2ClN3/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-12-3-2-4-17(22-12)24-16-9-13(5-6-14(16)11-21-24)18-20-8-7-15(10-19)23-18;6-5-8-2-1-4(3-7)9-5/h6-12H,1-5H3;2-9,11H,1H3;1-2H
InChIKeyASEONXNIRAXRQK-UHFFFAOYSA-N
MW787.10 g/mol
LogP7.09
Rot. Bonds4

About 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157213839) has the molecular formula C42H36BClN12O2 and a molecular weight of 787.10 g/mol. Its IUPAC name is 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID157213839
Molecular FormulaC42H36BClN12O2
Molecular Weight787.10 g/mol
Exact Mass786.29
IUPAC Name2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cccc(-n2ncc3ccc(-c4nccc(C#N)n4)cc32)n1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.N#Cc1ccnc(Cl)n1
InChIInChI=1S/C19H22BN3O2.C18H12N6.C5H2ClN3/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-12-3-2-4-17(22-12)24-16-9-13(5-6-14(16)11-21-24)18-20-8-7-15(10-19)23-18;6-5-8-2-1-4(3-7)9-5/h6-12H,1-5H3;2-9,11H,1H3;1-2H
InChIKeyASEONXNIRAXRQK-UHFFFAOYSA-N
XLogP7.09
TPSA179.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.10
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole with MolForge

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Related Compounds

6-(6-Chloro-4-methyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazole;2,6-dichloro-4-(trifluoromethyl)pyridine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159172760
6-(2-Chloropyrimidin-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2,4-dichloropyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 159266282
6-(2-Chloropyrimidin-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;4-[1-(6-cyano-2-pyridinyl)indazol-6-yl]pyrimidine-2-carbonitrile
CID 160259560
6-(2-Chloropyrimidin-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;4-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-2-carbonitrile
CID 160812634
6-Bromopyridine-2-carbonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
CID 162035511
2-[4-[3-[4-Amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 58529918
2-[1-(6-Methyl-2-pyridinyl)-1H-indazol-6-yl]-4-pyrimidinecarbonitrile
CID 118664652
1-[6-[3-Amino-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]propyl]-2-pyridinyl]-6-[6-(1-aminoethyl)-2-pyridinyl]indazole-4-carbonitrile
CID 130249582
1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile
CID 137243940
2-(6-Methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole-4-carbonitrile
CID 140798276
2-[6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-4-carbonitrile
CID 140798345
6-[6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
CID 140798356

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157213839) is 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cccc(-n2ncc3ccc(-c4nccc(C#N)n4)cc32)n1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.N#Cc1ccnc(Cl)n1.
What is the InChIKey of 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is ASEONXNIRAXRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2.C18H12N6.C5H2ClN3/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-12-3-2-4-17(22-12)24-16-9-13(5-6-14(16)11-21-24)18-20-8-7-15(10-19)23-18;6-5-8-2-1-4(3-7)9-5/h6-12H,1-5H3;2-9,11H,1H3;1-2H.
What are the key properties of 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 787.10 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157213839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).