5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C35H47BrN9O4PS — CID 163322022

IUPAC5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C35H47BrN9O4PS/c1-6-24-21-29(31(49-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-51(5,47)48)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)50(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)
InChIKeyVFCRMLIPZXPGDA-UHFFFAOYSA-N
MW800.76 g/mol
LogP5.12
Rot. Bonds12

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 163322022) has the molecular formula C35H47BrN9O4PS and a molecular weight of 800.76 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID163322022
Molecular FormulaC35H47BrN9O4PS
Molecular Weight800.76 g/mol
Exact Mass799.24
IUPAC Name5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C35H47BrN9O4PS/c1-6-24-21-29(31(49-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-51(5,47)48)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)50(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)
InChIKeyVFCRMLIPZXPGDA-UHFFFAOYSA-N
XLogP5.12
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.76
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 163322022) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1.
What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is VFCRMLIPZXPGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47BrN9O4PS/c1-6-24-21-29(31(49-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-51(5,47)48)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)50(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42).
What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 800.76 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163322022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).