N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C25H32ClN7O3S — CID 162732636

IUPACN-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCC(C)Oc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(C)(=O)=O)cc3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H32ClN7O3S/c1-17(2)36-23-15-20(9-10-22(23)33-13-11-32(3)12-14-33)29-25-27-16-21(26)24(30-25)28-18-5-7-19(8-6-18)31-37(4,34)35/h5-10,15-17,31H,11-14H2,1-4H3,(H2,27,28,29,30)
InChIKeyRFSRAIPULPUSIK-UHFFFAOYSA-N
MW546.10 g/mol
LogP4.53
Rot. Bonds9

About N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 162732636) has the molecular formula C25H32ClN7O3S and a molecular weight of 546.10 g/mol. Its IUPAC name is N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID162732636
Molecular FormulaC25H32ClN7O3S
Molecular Weight546.10 g/mol
Exact Mass545.20
IUPAC NameN-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCC(C)Oc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(C)(=O)=O)cc3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H32ClN7O3S/c1-17(2)36-23-15-20(9-10-22(23)33-13-11-32(3)12-14-33)29-25-27-16-21(26)24(30-25)28-18-5-7-19(8-6-18)31-37(4,34)35/h5-10,15-17,31H,11-14H2,1-4H3,(H2,27,28,29,30)
InChIKeyRFSRAIPULPUSIK-UHFFFAOYSA-N
XLogP4.53
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.10
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
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
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
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-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67093872
5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 162732548
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-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 162732636) is N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(C)(=O)=O)cc3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is RFSRAIPULPUSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O3S/c1-17(2)36-23-15-20(9-10-22(23)33-13-11-32(3)12-14-33)29-25-27-16-21(26)24(30-25)28-18-5-7-19(8-6-18)31-37(4,34)35/h5-10,15-17,31H,11-14H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 546.10 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 162732636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).