2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

C27H36ClN7O3S — CID 58235627

IUPAC2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1
InChIInChI=1S/C27H36ClN7O3S/c1-5-38-24-16-20(35-14-12-34(4)13-15-35)10-11-22(24)32-27-29-18-21(28)26(33-27)31-23-8-6-7-9-25(23)39(36,37)30-17-19(2)3/h6-11,16,18-19,30H,5,12-15,17H2,1-4H3,(H2,29,31,32,33)
InChIKeyZYKBOAOPPMOANM-UHFFFAOYSA-N
MW574.15 g/mol
LogP4.70
Rot. Bonds11

About 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 58235627) has the molecular formula C27H36ClN7O3S and a molecular weight of 574.15 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID58235627
Molecular FormulaC27H36ClN7O3S
Molecular Weight574.15 g/mol
Exact Mass573.23
IUPAC Name2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1
InChIInChI=1S/C27H36ClN7O3S/c1-5-38-24-16-20(35-14-12-34(4)13-15-35)10-11-22(24)32-27-29-18-21(28)26(33-27)31-23-8-6-7-9-25(23)39(36,37)30-17-19(2)3/h6-11,16,18-19,30H,5,12-15,17H2,1-4H3,(H2,29,31,32,33)
InChIKeyZYKBOAOPPMOANM-UHFFFAOYSA-N
XLogP4.70
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.15
LogP ≤ 54.70
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-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
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
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 59737671
2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
5-chloro-2-N-[2-ethoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235924

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (CID 58235627) is 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZYKBOAOPPMOANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3S/c1-5-38-24-16-20(35-14-12-34(4)13-15-35)10-11-22(24)32-27-29-18-21(28)26(33-27)31-23-8-6-7-9-25(23)39(36,37)30-17-19(2)3/h6-11,16,18-19,30H,5,12-15,17H2,1-4H3,(H2,29,31,32,33).
What are the key properties of 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 574.15 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 58235627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).