5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine

C28H32Cl2N6O3S — CID 151002126

IUPAC5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIInChI=1S/C28H32Cl2N6O3S/c1-5-40(37,38)36-17-20(19-8-6-7-9-24(19)36)27-22(30)16-31-28(33-27)32-23-14-21(29)25(15-26(23)39-4)35-12-10-18(11-13-35)34(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyLUIAJMKMRDFHMX-UHFFFAOYSA-N
MW603.58 g/mol
LogP5.89
Rot. Bonds8

About 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine

5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine (PubChem CID 151002126) has the molecular formula C28H32Cl2N6O3S and a molecular weight of 603.58 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
PubChem CID151002126
Molecular FormulaC28H32Cl2N6O3S
Molecular Weight603.58 g/mol
Exact Mass602.16
IUPAC Name5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIInChI=1S/C28H32Cl2N6O3S/c1-5-40(37,38)36-17-20(19-8-6-7-9-24(19)36)27-22(30)16-31-28(33-27)32-23-14-21(29)25(15-26(23)39-4)35-12-10-18(11-13-35)34(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyLUIAJMKMRDFHMX-UHFFFAOYSA-N
XLogP5.89
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol
CID 154934195
5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
CID 175933630
5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 154934163
3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid
CID 175162918
3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane
CID 175360802
5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine
CID 151381875
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine
CID 154245636
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[2-methoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 71239353
1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155745153
(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434903
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167659446

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine (CID 151002126) is 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine is CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c2ccccc21.
What is the InChIKey of 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The InChIKey is LUIAJMKMRDFHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O3S/c1-5-40(37,38)36-17-20(19-8-6-7-9-24(19)36)27-22(30)16-31-28(33-27)32-23-14-21(29)25(15-26(23)39-4)35-12-10-18(11-13-35)34(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,31,32,33).
What are the key properties of 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine has a molecular weight of 603.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 151002126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).