3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine

C56H80BBrN16O4 — CID 159299421

IUPAC3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2ccnc(N3CCOCC3)c2)OC1(C)C.CN1CCN(C2CCN(c3cnc4c(-c5ccnc(N6CCOCC6)c5)cnn4c3)CC2)CC1.CN1CCN(C2CCN(c3cnc4c(Br)cnn4c3)CC2)CC1
InChIInChI=1S/C25H34N8O.C16H23BrN6.C15H23BN2O3/c1-29-8-10-31(11-9-29)21-3-6-30(7-4-21)22-17-27-25-23(18-28-33(25)19-22)20-2-5-26-24(16-20)32-12-14-34-15-13-32;1-20-6-8-22(9-7-20)13-2-4-21(5-3-13)14-10-18-16-15(17)11-19-23(16)12-14;1-14(2)15(3,4)21-16(20-14)12-5-6-17-13(11-12)18-7-9-19-10-8-18/h2,5,16-19,21H,3-4,6-15H2,1H3;10-13H,2-9H2,1H3;5-6,11H,7-10H2,1-4H3
InChIKeyLBDGXPSNBIFAPX-UHFFFAOYSA-N
MW1132.08 g/mol
LogP4.77
Rot. Bonds8

About 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine

3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine (PubChem CID 159299421) has the molecular formula C56H80BBrN16O4 and a molecular weight of 1132.08 g/mol. Its IUPAC name is 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
PubChem CID159299421
Molecular FormulaC56H80BBrN16O4
Molecular Weight1132.08 g/mol
Exact Mass1130.58
IUPAC Name3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2ccnc(N3CCOCC3)c2)OC1(C)C.CN1CCN(C2CCN(c3cnc4c(-c5ccnc(N6CCOCC6)c5)cnn4c3)CC2)CC1.CN1CCN(C2CCN(c3cnc4c(Br)cnn4c3)CC2)CC1
InChIInChI=1S/C25H34N8O.C16H23BrN6.C15H23BN2O3/c1-29-8-10-31(11-9-29)21-3-6-30(7-4-21)22-17-27-25-23(18-28-33(25)19-22)20-2-5-26-24(16-20)32-12-14-34-15-13-32;1-20-6-8-22(9-7-20)13-2-4-21(5-3-13)14-10-18-16-15(17)11-19-23(16)12-14;1-14(2)15(3,4)21-16(20-14)12-5-6-17-13(11-12)18-7-9-19-10-8-18/h2,5,16-19,21H,3-4,6-15H2,1H3;10-13H,2-9H2,1H3;5-6,11H,7-10H2,1-4H3
InChIKeyLBDGXPSNBIFAPX-UHFFFAOYSA-N
XLogP4.77
TPSA149.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.08
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine with MolForge

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Related Compounds

Vabametkib
CID 73504719
CID 118364782
CID 118364782
8-cyclopentyl-N-[6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299991
(S)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)-4-(5-(4-(morpholinomethyl)phenyl)pyrimidin-2-yl)morpholine
CID 73504720
4-[4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine
CID 142464223
(R)-3-methyl-4-(7-(1-methyl-1H-pyrazol-5-yl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)morpholine
CID 168071409
5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine
CID 73058300
CID 157734689
CID 157734689
CID 157812524
CID 157812524
Methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 159718797
Methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161499472
(3R)-4-[7-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-methylmorpholine
CID 169035103

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The IUPAC name of 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine (CID 159299421) is 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine is CC1(C)OB(c2ccnc(N3CCOCC3)c2)OC1(C)C.CN1CCN(C2CCN(c3cnc4c(-c5ccnc(N6CCOCC6)c5)cnn4c3)CC2)CC1.CN1CCN(C2CCN(c3cnc4c(Br)cnn4c3)CC2)CC1.
What is the InChIKey of 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The InChIKey is LBDGXPSNBIFAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O.C16H23BrN6.C15H23BN2O3/c1-29-8-10-31(11-9-29)21-3-6-30(7-4-21)22-17-27-25-23(18-28-33(25)19-22)20-2-5-26-24(16-20)32-12-14-34-15-13-32;1-20-6-8-22(9-7-20)13-2-4-21(5-3-13)14-10-18-16-15(17)11-19-23(16)12-14;1-14(2)15(3,4)21-16(20-14)12-5-6-17-13(11-12)18-7-9-19-10-8-18/h2,5,16-19,21H,3-4,6-15H2,1H3;10-13H,2-9H2,1H3;5-6,11H,7-10H2,1-4H3.
What are the key properties of 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine has a molecular weight of 1132.08 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 159299421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).