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

C28H32Cl2N6OS — CID 175933630

IUPAC5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
SMILESCCSn1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIInChI=1S/C28H32Cl2N6OS/c1-5-38-36-17-20(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)37-4)35-12-10-18(11-13-35)34(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyZLHVOAPQYKFQCJ-UHFFFAOYSA-N
MW571.58 g/mol
LogP7.20
Rot. Bonds8

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

5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine (PubChem CID 175933630) has the molecular formula C28H32Cl2N6OS and a molecular weight of 571.58 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
PubChem CID175933630
Molecular FormulaC28H32Cl2N6OS
Molecular Weight571.58 g/mol
Exact Mass570.17
IUPAC Name5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
SMILESCCSn1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIInChI=1S/C28H32Cl2N6OS/c1-5-38-36-17-20(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)37-4)35-12-10-18(11-13-35)34(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyZLHVOAPQYKFQCJ-UHFFFAOYSA-N
XLogP7.20
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
CID 151002126
[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol
CID 154934195
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-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-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
3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine
CID 118912937
(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
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
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 73292722
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine (CID 175933630) is 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-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-ethylsulfanylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine is CCSn1cc(-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-ethylsulfanylindol-3-yl)pyrimidin-2-amine?
The InChIKey is ZLHVOAPQYKFQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6OS/c1-5-38-36-17-20(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)37-4)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-ethylsulfanylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine has a molecular weight of 571.58 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethylsulfanylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 175933630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).