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

C30H40BrFN8O3S — CID 165395086

IUPACN-[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
SMILESCOc1cc(N2CCC(N3CCC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C30H40BrFN8O3S/c1-19-14-26(28(43-4)16-27(19)39-11-8-21(9-12-39)40-13-10-22(18-40)38(2)3)35-30-33-17-23(31)29(36-30)34-24-7-6-20(32)15-25(24)37-44(5,41)42/h6-7,14-17,21-22,37H,8-13,18H2,1-5H3,(H2,33,34,35,36)
InChIKeyXQOSNVFBADPDEB-UHFFFAOYSA-N
MW691.67 g/mol
LogP5.16
Rot. Bonds10

About 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

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 (PubChem CID 165395086) has the molecular formula C30H40BrFN8O3S and a molecular weight of 691.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165395086
Molecular FormulaC30H40BrFN8O3S
Molecular Weight691.67 g/mol
Exact Mass690.21
IUPAC NameN-[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
SMILESCOc1cc(N2CCC(N3CCC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C30H40BrFN8O3S/c1-19-14-26(28(43-4)16-27(19)39-11-8-21(9-12-39)40-13-10-22(18-40)38(2)3)35-30-33-17-23(31)29(36-30)34-24-7-6-20(32)15-25(24)37-44(5,41)42/h6-7,14-17,21-22,37H,8-13,18H2,1-5H3,(H2,33,34,35,36)
InChIKeyXQOSNVFBADPDEB-UHFFFAOYSA-N
XLogP5.16
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
5-bromo-2-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 155412694
N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
CID 165395176
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
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
N-[4,5-dichloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
CID 169278228
2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175142342
[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite
CID 175412641
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
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155427084
2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
CID 165391430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(N3CCC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is XQOSNVFBADPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrFN8O3S/c1-19-14-26(28(43-4)16-27(19)39-11-8-21(9-12-39)40-13-10-22(18-40)38(2)3)35-30-33-17-23(31)29(36-30)34-24-7-6-20(32)15-25(24)37-44(5,41)42/h6-7,14-17,21-22,37H,8-13,18H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 691.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).