3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid

C24H21Cl2N5O5S — CID 175162918

IUPAC3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid
SMILESCOc1cc(N2CCC(=O)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)O)c3ccccc23)n1
InChIInChI=1S/C24H21Cl2N5O5S/c1-36-22-11-21(30-8-6-14(32)7-9-30)17(25)10-19(22)28-24-27-12-18(26)23(29-24)16-13-31(37(33,34)35)20-5-3-2-4-15(16)20/h2-5,10-13H,6-9H2,1H3,(H,27,28,29)(H,33,34,35)
InChIKeyRTTXSHSYMRBQLV-UHFFFAOYSA-N
MW562.44 g/mol
LogP4.98
Rot. Bonds6

About 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid

3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid (PubChem CID 175162918) has the molecular formula C24H21Cl2N5O5S and a molecular weight of 562.44 g/mol. Its IUPAC name is 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid
PubChem CID175162918
Molecular FormulaC24H21Cl2N5O5S
Molecular Weight562.44 g/mol
Exact Mass561.06
IUPAC Name3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid
SMILESCOc1cc(N2CCC(=O)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)O)c3ccccc23)n1
InChIInChI=1S/C24H21Cl2N5O5S/c1-36-22-11-21(30-8-6-14(32)7-9-30)17(25)10-19(22)28-24-27-12-18(26)23(29-24)16-13-31(37(33,34)35)20-5-3-2-4-15(16)20/h2-5,10-13H,6-9H2,1H3,(H,27,28,29)(H,33,34,35)
InChIKeyRTTXSHSYMRBQLV-UHFFFAOYSA-N
XLogP4.98
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
[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-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
5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
CID 175933630
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
3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid
CID 175157801
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
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
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
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155324399

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid?
The IUPAC name of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid (CID 175162918) is 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid?
The canonical SMILES for 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid is COc1cc(N2CCC(=O)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)O)c3ccccc23)n1.
What is the InChIKey of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid?
The InChIKey is RTTXSHSYMRBQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O5S/c1-36-22-11-21(30-8-6-14(32)7-9-30)17(25)10-19(22)28-24-27-12-18(26)23(29-24)16-13-31(37(33,34)35)20-5-3-2-4-15(16)20/h2-5,10-13H,6-9H2,1H3,(H,27,28,29)(H,33,34,35).
What are the key properties of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid?
3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid has a molecular weight of 562.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid is sourced from PubChem (CID 175162918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).