5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H28ClFN6O2S — CID 164608735

IUPAC5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCS(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C24H28ClFN6O2S/c1-4-35(33)22-13-16(26)5-7-20(22)28-23-18(25)15-27-24(30-23)29-19-8-6-17(14-21(19)34-3)32-11-9-31(2)10-12-32/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,28,29,30)
InChIKeyCTXJLSSUIQYTFF-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.64
Rot. Bonds8

About 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 164608735) has the molecular formula C24H28ClFN6O2S and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID164608735
Molecular FormulaC24H28ClFN6O2S
Molecular Weight519.05 g/mol
Exact Mass518.17
IUPAC Name5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCS(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C24H28ClFN6O2S/c1-4-35(33)22-13-16(26)5-7-20(22)28-23-18(25)15-27-24(30-23)29-19-8-6-17(14-21(19)34-3)32-11-9-31(2)10-12-32/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,28,29,30)
InChIKeyCTXJLSSUIQYTFF-UHFFFAOYSA-N
XLogP4.64
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
2-[4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-fluoroanilino]-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetaldehyde
CID 118105654
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 164608735) is 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCS(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is CTXJLSSUIQYTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2S/c1-4-35(33)22-13-16(26)5-7-20(22)28-23-18(25)15-27-24(30-23)29-19-8-6-17(14-21(19)34-3)32-11-9-31(2)10-12-32/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 519.05 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164608735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).