N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide

C27H35BrFN9O3S — CID 165395048

IUPACN-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
SMILESCOc1nc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H35BrFN9O3S/c1-36-10-8-19(9-11-36)37-12-14-38(15-13-37)24-7-6-22(26(33-24)41-2)32-27-30-17-20(28)25(34-27)31-21-5-4-18(29)16-23(21)35-42(3,39)40/h4-7,16-17,19,35H,8-15H2,1-3H3,(H2,30,31,32,34)
InChIKeyDEBRANJXMPUHIJ-UHFFFAOYSA-N
MW664.61 g/mol
LogP3.86
Rot. Bonds9

About N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide

N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide (PubChem CID 165395048) has the molecular formula C27H35BrFN9O3S and a molecular weight of 664.61 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
PubChem CID165395048
Molecular FormulaC27H35BrFN9O3S
Molecular Weight664.61 g/mol
Exact Mass663.18
IUPAC NameN-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
SMILESCOc1nc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H35BrFN9O3S/c1-36-10-8-19(9-11-36)37-12-14-38(15-13-37)24-7-6-22(26(33-24)41-2)32-27-30-17-20(28)25(34-27)31-21-5-4-18(29)16-23(21)35-42(3,39)40/h4-7,16-17,19,35H,8-15H2,1-3H3,(H2,30,31,32,34)
InChIKeyDEBRANJXMPUHIJ-UHFFFAOYSA-N
XLogP3.86
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.61
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395185
N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide
CID 169278082
N-[2-[[5-bromo-2-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395086
N-[2-[[5-chloro-2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395245
N-[2-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
CID 165395046
5-bromo-N-[6-(4-cyclopropylpiperazin-1-yl)-2-methoxy-3-pyridinyl]pyrimidin-2-amine
CID 175789064
N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394712
N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide
CID 170547372
N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
CID 171491333
N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278212
1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol
CID 165391481
5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155239958

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide (CID 165395048) is N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide is COc1nc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The InChIKey is DEBRANJXMPUHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrFN9O3S/c1-36-10-8-19(9-11-36)37-12-14-38(15-13-37)24-7-6-22(26(33-24)41-2)32-27-30-17-20(28)25(34-27)31-21-5-4-18(29)16-23(21)35-42(3,39)40/h4-7,16-17,19,35H,8-15H2,1-3H3,(H2,30,31,32,34).
What are the key properties of N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide has a molecular weight of 664.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 165395048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).