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

C64H70BBrN10O2 — CID 159989418

IUPAC3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.Cc1ccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CCC[C@@H]6C)cc5)cnc34)cccc2n1.Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1
InChIInChI=1S/C29H29N5.C19H21BrN4.C16H20BNO2/c1-19-10-15-26-25(8-5-9-28(26)32-19)27-17-31-33-18-23(16-30-29(27)33)22-11-13-24(14-12-22)34-20(2)6-4-7-21(34)3;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;1-11-9-10-12-13(7-6-8-14(12)18-11)17-19-15(2,3)16(4,5)20-17/h5,8-18,20-21H,4,6-7H2,1-3H3;6-14H,3-5H2,1-2H3;6-10H,1-5H3/t20-,21+;13-,14+;
InChIKeyOGTLAKARSNXZCZ-RVLFLDDVSA-N
MW1102.05 g/mol
LogP14.46
Rot. Bonds6

About 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159989418) has the molecular formula C64H70BBrN10O2 and a molecular weight of 1102.05 g/mol. Its IUPAC name is 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID159989418
Molecular FormulaC64H70BBrN10O2
Molecular Weight1102.05 g/mol
Exact Mass1100.50
IUPAC Name3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.Cc1ccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CCC[C@@H]6C)cc5)cnc34)cccc2n1.Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1
InChIInChI=1S/C29H29N5.C19H21BrN4.C16H20BNO2/c1-19-10-15-26-25(8-5-9-28(26)32-19)27-17-31-33-18-23(16-30-29(27)33)22-11-13-24(14-12-22)34-20(2)6-4-7-21(34)3;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;1-11-9-10-12-13(7-6-8-14(12)18-11)17-19-15(2,3)16(4,5)20-17/h5,8-18,20-21H,4,6-7H2,1-3H3;6-14H,3-5H2,1-2H3;6-10H,1-5H3/t20-,21+;13-,14+;
InChIKeyOGTLAKARSNXZCZ-RVLFLDDVSA-N
XLogP14.46
TPSA111.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.05
LogP ≤ 514.46
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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

10-methyl-8-phenyl-11-(4-pyridyl)-6,8-dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline
CID 139059644
6-Bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173550
Tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine
CID 67470919
Tert-butyl 3,5-dimethyl-4-[4-[3-(2-methylquinolin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
CID 117602652
tert-butyl (3R,5S)-3,5-dimethyl-4-[4-[3-(2-methylquinolin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
CID 117602654
tert-butyl (3S,5R)-3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 117620466
Tert-butyl 5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 118875949
(1S,4S)-tert-butyl 5-(4-(3-(quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 118875950
Tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 118875951
Tert-butyl 3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate
CID 118875954
tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate
CID 118875955
5-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894239

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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159989418) is 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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.Cc1ccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CCC[C@@H]6C)cc5)cnc34)cccc2n1.Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.
What is the InChIKey of 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is OGTLAKARSNXZCZ-RVLFLDDVSA-N. The full InChI is InChI=1S/C29H29N5.C19H21BrN4.C16H20BNO2/c1-19-10-15-26-25(8-5-9-28(26)32-19)27-17-31-33-18-23(16-30-29(27)33)22-11-13-24(14-12-22)34-20(2)6-4-7-21(34)3;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;1-11-9-10-12-13(7-6-8-14(12)18-11)17-19-15(2,3)16(4,5)20-17/h5,8-18,20-21H,4,6-7H2,1-3H3;6-14H,3-5H2,1-2H3;6-10H,1-5H3/t20-,21+;13-,14+;.
What are the key properties of 3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1102.05 g/mol, XLogP of 14.46, 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;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159989418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).