N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

C27H33ClF3N7O2S — CID 130311118

IUPACN-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33ClF3N7O2S/c1-17-16-32-25(34-18-7-9-23(20(14-18)27(29,30)31)38-12-10-37(5)11-13-38)35-24(17)33-19-6-8-21(28)22(15-19)36-41(39,40)26(2,3)4/h6-9,14-16,36H,10-13H2,1-5H3,(H2,32,33,34,35)
InChIKeyVVFBYECXJMHTHB-UHFFFAOYSA-N
MW612.12 g/mol
LogP6.24
Rot. Bonds7

About N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 130311118) has the molecular formula C27H33ClF3N7O2S and a molecular weight of 612.12 g/mol. Its IUPAC name is N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID130311118
Molecular FormulaC27H33ClF3N7O2S
Molecular Weight612.12 g/mol
Exact Mass611.21
IUPAC NameN-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33ClF3N7O2S/c1-17-16-32-25(34-18-7-9-23(20(14-18)27(29,30)31)38-12-10-37(5)11-13-38)35-24(17)33-19-6-8-21(28)22(15-19)36-41(39,40)26(2,3)4/h6-9,14-16,36H,10-13H2,1-5H3,(H2,32,33,34,35)
InChIKeyVVFBYECXJMHTHB-UHFFFAOYSA-N
XLogP6.24
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.12
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 130311118) is N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is VVFBYECXJMHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N7O2S/c1-17-16-32-25(34-18-7-9-23(20(14-18)27(29,30)31)38-12-10-37(5)11-13-38)35-24(17)33-19-6-8-21(28)22(15-19)36-41(39,40)26(2,3)4/h6-9,14-16,36H,10-13H2,1-5H3,(H2,32,33,34,35).
What are the key properties of N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 612.12 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 130311118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).