4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C51H74BBrN14O8S4 — CID 158479522

IUPAC4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(Br)cc12
InChIInChI=1S/C22H29N7O3S2.C18H25BrN4O3S2.C10H16BN3O2.CH4/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;1-13-14-11-16(19)20-18(22-7-9-26-10-8-22)17(14)27-15(13)12-21-3-5-23(6-4-21)28(2,24)25;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);11H,3-10,12H2,1-2H3;5-6H,1-4H3,(H2,12,13,14);1H4
InChIKeyHHIUMQSZZQPLTK-UHFFFAOYSA-N
MW1230.23 g/mol
LogP4.83
Rot. Bonds10

About 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158479522) has the molecular formula C51H74BBrN14O8S4 and a molecular weight of 1230.23 g/mol. Its IUPAC name is 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID158479522
Molecular FormulaC51H74BBrN14O8S4
Molecular Weight1230.23 g/mol
Exact Mass1228.40
IUPAC Name4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(Br)cc12
InChIInChI=1S/C22H29N7O3S2.C18H25BrN4O3S2.C10H16BN3O2.CH4/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;1-13-14-11-16(19)20-18(22-7-9-26-10-8-22)17(14)27-15(13)12-21-3-5-23(6-4-21)28(2,24)25;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);11H,3-10,12H2,1-2H3;5-6H,1-4H3,(H2,12,13,14);1H4
InChIKeyHHIUMQSZZQPLTK-UHFFFAOYSA-N
XLogP4.83
TPSA254.02 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.23
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

5-(4-Morpholino-6-(6-(4-methylsulfonylpiperazin-1-yl)pyridin-3-yl)thieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109569
5-[2-[(4-Methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 121396029
5-[3-Methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride
CID 121396032
5-[3-Methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 121396033
Methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 121396047
[4-[[5-(2-Aminopyrimidin-5-yl)-3-methyl-7-morpholin-4-ylthieno[2,3-c]pyridin-2-yl]methyl]piperazin-1-yl]methanesulfinate
CID 132085747
5-[2-[(4-Methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 139397145
Ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 145097059
ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 145097064
ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 145097073
Ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 145097077
5-[3-Methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
CID 145097085

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158479522) is 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is C.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(Br)cc12.
What is the InChIKey of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is HHIUMQSZZQPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S2.C18H25BrN4O3S2.C10H16BN3O2.CH4/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;1-13-14-11-16(19)20-18(22-7-9-26-10-8-22)17(14)27-15(13)12-21-3-5-23(6-4-21)28(2,24)25;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);11H,3-10,12H2,1-2H3;5-6H,1-4H3,(H2,12,13,14);1H4.
What are the key properties of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1230.23 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158479522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).