3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C62H66BBrN10O2 — CID 159380982

IUPAC3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.[2H]c1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CCC[C@@H]5C)cc4)cnc23)c2ccccc2n1.[2H]c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1
InChIInChI=1S/C28H27N5.C19H21BrN4.C15H18BNO2/c1-19-6-5-7-20(2)33(19)23-12-10-21(11-13-23)22-16-30-28-26(17-31-32(28)18-22)24-14-15-29-27-9-4-3-8-25(24)27;1-13-4-3-5-14(2)24(13)17-8-6-15(7-9-17)16-10-21-19-18(20)11-22-23(19)12-16;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h3-4,8-20H,5-7H2,1-2H3;6-14H,3-5H2,1-2H3;5-10H,1-4H3/t19-,20+;13-,14+;/i15D;;10D
InChIKeyLKXCGYNAUCRMFI-GUWFUBBLSA-N
MW1076.01 g/mol
LogP13.84
Rot. Bonds6

About 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159380982) has the molecular formula C62H66BBrN10O2 and a molecular weight of 1076.01 g/mol. Its IUPAC name is 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID159380982
Molecular FormulaC62H66BBrN10O2
Molecular Weight1076.01 g/mol
Exact Mass1074.48
IUPAC Name3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.[2H]c1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CCC[C@@H]5C)cc4)cnc23)c2ccccc2n1.[2H]c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1
InChIInChI=1S/C28H27N5.C19H21BrN4.C15H18BNO2/c1-19-6-5-7-20(2)33(19)23-12-10-21(11-13-23)22-16-30-28-26(17-31-32(28)18-22)24-14-15-29-27-9-4-3-8-25(24)27;1-13-4-3-5-14(2)24(13)17-8-6-15(7-9-17)16-10-21-19-18(20)11-22-23(19)12-16;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h3-4,8-20H,5-7H2,1-2H3;6-14H,3-5H2,1-2H3;5-10H,1-4H3/t19-,20+;13-,14+;/i15D;;10D
InChIKeyLKXCGYNAUCRMFI-GUWFUBBLSA-N
XLogP13.84
TPSA111.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.01
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 157340190
7-fluoro-6-methyl-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 158014231
8-Bromo-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;carbanide;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160819800
8-Bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 161140450
Bis-(pyridin-2-yl-methyl)-(1,3,4-triphenyl-1h-pyrazolo[3,4-b]quinolin-6-ylmethyl)-amine
CID 129867313
10-methyl-8-phenyl-11-(4-pyridyl)-6,8-dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline
CID 139059644
1-Phenyl-1H-pyrazolo[3,4-b]quinoline
CID 139062334
6-Bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173289
6-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173431
6-Bromo-5-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173439
(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one
CID 58173456
6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 58173463

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159380982) is 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.[2H]c1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CCC[C@@H]5C)cc4)cnc23)c2ccccc2n1.[2H]c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.
What is the InChIKey of 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is LKXCGYNAUCRMFI-GUWFUBBLSA-N. The full InChI is InChI=1S/C28H27N5.C19H21BrN4.C15H18BNO2/c1-19-6-5-7-20(2)33(19)23-12-10-21(11-13-23)22-16-30-28-26(17-31-32(28)18-22)24-14-15-29-27-9-4-3-8-25(24)27;1-13-4-3-5-14(2)24(13)17-8-6-15(7-9-17)16-10-21-19-18(20)11-22-23(19)12-16;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h3-4,8-20H,5-7H2,1-2H3;6-14H,3-5H2,1-2H3;5-10H,1-4H3/t19-,20+;13-,14+;/i15D;;10D.
What are the key properties of 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1076.01 g/mol, XLogP of 13.84, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159380982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).