[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol

C27H29Cl2N5O4S — CID 154934195

IUPAC[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(CO)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIInChI=1S/C27H29Cl2N5O4S/c1-3-39(36,37)34-15-19(18-6-4-5-7-23(18)34)26-21(29)14-30-27(32-26)31-22-12-20(28)24(13-25(22)38-2)33-10-8-17(16-35)9-11-33/h4-7,12-15,17,35H,3,8-11,16H2,1-2H3,(H,30,31,32)
InChIKeyFDICCVXXAFJKBT-UHFFFAOYSA-N
MW590.53 g/mol
LogP5.56
Rot. Bonds8

About [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol

[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol (PubChem CID 154934195) has the molecular formula C27H29Cl2N5O4S and a molecular weight of 590.53 g/mol. Its IUPAC name is [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol
PubChem CID154934195
Molecular FormulaC27H29Cl2N5O4S
Molecular Weight590.53 g/mol
Exact Mass589.13
IUPAC Name[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(CO)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIInChI=1S/C27H29Cl2N5O4S/c1-3-39(36,37)34-15-19(18-6-4-5-7-23(18)34)26-21(29)14-30-27(32-26)31-22-12-20(28)24(13-25(22)38-2)33-10-8-17(16-35)9-11-33/h4-7,12-15,17,35H,3,8-11,16H2,1-2H3,(H,30,31,32)
InChIKeyFDICCVXXAFJKBT-UHFFFAOYSA-N
XLogP5.56
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
CID 175933630
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
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
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
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
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
methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155324399
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol (CID 154934195) is [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol is CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(CO)CC4)cc3OC)ncc2Cl)c2ccccc21.
What is the InChIKey of [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol?
The InChIKey is FDICCVXXAFJKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4S/c1-3-39(36,37)34-15-19(18-6-4-5-7-23(18)34)26-21(29)14-30-27(32-26)31-22-12-20(28)24(13-25(22)38-2)33-10-8-17(16-35)9-11-33/h4-7,12-15,17,35H,3,8-11,16H2,1-2H3,(H,30,31,32).
What are the key properties of [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol?
[1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol has a molecular weight of 590.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-4-[[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 154934195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).