N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide

C35H43N9O5S3 — CID 58575868

IUPACN-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)n1
InChIInChI=1S/C35H43N9O5S3/c1-23(2)34-40-32(25-8-7-9-26(19-25)41-52(47,48)31-21-42(4)22-37-31)33(50-34)27-10-11-36-35(38-27)39-28-18-24(3)29(20-30(28)49-5)44-14-12-43(13-15-44)16-17-51(6,45)46/h7-11,18-23,41H,12-17H2,1-6H3,(H,36,38,39)
InChIKeyACQQDKMIMYEIJM-UHFFFAOYSA-N
MW765.99 g/mol
LogP5.15
Rot. Bonds13

About N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 58575868) has the molecular formula C35H43N9O5S3 and a molecular weight of 765.99 g/mol. Its IUPAC name is N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID58575868
Molecular FormulaC35H43N9O5S3
Molecular Weight765.99 g/mol
Exact Mass765.25
IUPAC NameN-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)n1
InChIInChI=1S/C35H43N9O5S3/c1-23(2)34-40-32(25-8-7-9-26(19-25)41-52(47,48)31-21-42(4)22-37-31)33(50-34)27-10-11-36-35(38-27)39-28-18-24(3)29(20-30(28)49-5)44-14-12-43(13-15-44)16-17-51(6,45)46/h7-11,18-23,41H,12-17H2,1-6H3,(H,36,38,39)
InChIKeyACQQDKMIMYEIJM-UHFFFAOYSA-N
XLogP5.15
TPSA164.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.99
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide (CID 58575868) is N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide is COc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)n1.
What is the InChIKey of N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is ACQQDKMIMYEIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O5S3/c1-23(2)34-40-32(25-8-7-9-26(19-25)41-52(47,48)31-21-42(4)22-37-31)33(50-34)27-10-11-36-35(38-27)39-28-18-24(3)29(20-30(28)49-5)44-14-12-43(13-15-44)16-17-51(6,45)46/h7-11,18-23,41H,12-17H2,1-6H3,(H,36,38,39).
What are the key properties of N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 765.99 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 58575868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).