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

C28H35ClF3N9O3S — CID 165395245

IUPACN-[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
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)c(OCC(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C28H35ClF3N9O3S/c1-39-13-15-40(16-14-39)19-9-11-41(12-10-19)24-8-7-23(26(36-24)44-18-28(30,31)32)35-27-33-17-20(29)25(37-27)34-21-5-3-4-6-22(21)38-45(2,42)43/h3-8,17,19,38H,9-16,18H2,1-2H3,(H2,33,34,35,37)
InChIKeyZGEZCEZKXDHLII-UHFFFAOYSA-N
MW670.16 g/mol
LogP4.54
Rot. Bonds10

About 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

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 (PubChem CID 165395245) has the molecular formula C28H35ClF3N9O3S and a molecular weight of 670.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165395245
Molecular FormulaC28H35ClF3N9O3S
Molecular Weight670.16 g/mol
Exact Mass669.22
IUPAC NameN-[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
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)c(OCC(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C28H35ClF3N9O3S/c1-39-13-15-40(16-14-39)19-9-11-41(12-10-19)24-8-7-23(26(36-24)44-18-28(30,31)32)35-27-33-17-20(29)25(37-27)34-21-5-3-4-6-22(21)38-45(2,42)43/h3-8,17,19,38H,9-16,18H2,1-2H3,(H2,33,34,35,37)
InChIKeyZGEZCEZKXDHLII-UHFFFAOYSA-N
XLogP4.54
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.16
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-ethoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 159729786
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-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395090
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59737627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)c(OCC(F)(F)F)n3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is ZGEZCEZKXDHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N9O3S/c1-39-13-15-40(16-14-39)19-9-11-41(12-10-19)24-8-7-23(26(36-24)44-18-28(30,31)32)35-27-33-17-20(29)25(37-27)34-21-5-3-4-6-22(21)38-45(2,42)43/h3-8,17,19,38H,9-16,18H2,1-2H3,(H2,33,34,35,37).
What are the key properties of 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?
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 has a molecular weight of 670.16 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).