9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

C44H40BClN12O2 — CID 159268585

IUPAC9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESCC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Clc1ccc2c(n1)-c1ncncc1CC2.c1cncc(-n2cc(-c3ccc4c(n3)-c3ncncc3CC4)cn2)c1
InChIInChI=1S/C19H14N6.C14H18BN3O2.C11H8ClN3/c1-2-16(10-20-7-1)25-11-15(9-23-25)17-6-5-13-3-4-14-8-21-12-22-18(14)19(13)24-17;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;12-9-4-3-7-1-2-8-5-13-6-14-10(8)11(7)15-9/h1-2,5-12H,3-4H2;5-10H,1-4H3;3-6H,1-2H2
InChIKeyKXKLBDDTTSQBAD-UHFFFAOYSA-N
MW815.15 g/mol
LogP6.74
Rot. Bonds4

About 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 159268585) has the molecular formula C44H40BClN12O2 and a molecular weight of 815.15 g/mol. Its IUPAC name is 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
PubChem CID159268585
Molecular FormulaC44H40BClN12O2
Molecular Weight815.15 g/mol
Exact Mass814.32
IUPAC Name9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESCC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Clc1ccc2c(n1)-c1ncncc1CC2.c1cncc(-n2cc(-c3ccc4c(n3)-c3ncncc3CC4)cn2)c1
InChIInChI=1S/C19H14N6.C14H18BN3O2.C11H8ClN3/c1-2-16(10-20-7-1)25-11-15(9-23-25)17-6-5-13-3-4-14-8-21-12-22-18(14)19(13)24-17;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;12-9-4-3-7-1-2-8-5-13-6-14-10(8)11(7)15-9/h1-2,5-12H,3-4H2;5-10H,1-4H3;3-6H,1-2H2
InChIKeyKXKLBDDTTSQBAD-UHFFFAOYSA-N
XLogP6.74
TPSA157.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.15
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine 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-Chloro-2-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyrazol-1-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 173695773
1-[4-[[4-[3-[(7-Chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 157370672
4,6-Dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline
CID 157411621
2-Chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 157412280
7-Bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 157724493
4,6-Dichloro-2-(4-phenylphenyl)pyrimidine;3-[6-(1,10-phenanthrolin-3-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline
CID 157796285
4-Chloro-2-(1-methylpyrazol-3-yl)quinoline;2,4-dichloroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157887670
(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methylpyridazin-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 157943634
2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
CID 157950731
5-Chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158402200

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The IUPAC name of 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 159268585) is 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Clc1ccc2c(n1)-c1ncncc1CC2.c1cncc(-n2cc(-c3ccc4c(n3)-c3ncncc3CC4)cn2)c1.
What is the InChIKey of 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The InChIKey is KXKLBDDTTSQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6.C14H18BN3O2.C11H8ClN3/c1-2-16(10-20-7-1)25-11-15(9-23-25)17-6-5-13-3-4-14-8-21-12-22-18(14)19(13)24-17;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;12-9-4-3-7-1-2-8-5-13-6-14-10(8)11(7)15-9/h1-2,5-12H,3-4H2;5-10H,1-4H3;3-6H,1-2H2.
What are the key properties of 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 815.15 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5,6-dihydropyrido[3,2-h]quinazoline;9-(1-pyridin-3-ylpyrazol-4-yl)-5,6-dihydropyrido[3,2-h]quinazoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 159268585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).