5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine

C24H28ClN6O3S- — CID 170310045

IUPAC5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)[O-])n1
InChIInChI=1S/C24H29ClN6O3S/c1-31-11-9-16(10-12-31)17-7-8-21(22(13-17)34-2)29-24-26-15-19(25)23(30-24)28-20-6-4-3-5-18(20)14-27-35(32)33/h3-8,13,15-16,27H,9-12,14H2,1-2H3,(H,32,33)(H2,26,28,29,30)/p-1
InChIKeyPCUQJUPEAGRYLZ-UHFFFAOYSA-M
MW516.05 g/mol
LogP4.32
Rot. Bonds9

About 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine

5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine (PubChem CID 170310045) has the molecular formula C24H28ClN6O3S- and a molecular weight of 516.05 g/mol. Its IUPAC name is 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
PubChem CID170310045
Molecular FormulaC24H28ClN6O3S-
Molecular Weight516.05 g/mol
Exact Mass515.16
IUPAC Name5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)[O-])n1
InChIInChI=1S/C24H29ClN6O3S/c1-31-11-9-16(10-12-31)17-7-8-21(22(13-17)34-2)29-24-26-15-19(25)23(30-24)28-20-6-4-3-5-18(20)14-27-35(32)33/h3-8,13,15-16,27H,9-12,14H2,1-2H3,(H,32,33)(H2,26,28,29,30)/p-1
InChIKeyPCUQJUPEAGRYLZ-UHFFFAOYSA-M
XLogP4.32
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.05
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 129046539
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole
CID 162715769
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
CID 162715731
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732589
2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine
CID 129110466
4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-N-methylpiperazine-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 159474309

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine (CID 170310045) is 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine is COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)[O-])n1.
What is the InChIKey of 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine?
The InChIKey is PCUQJUPEAGRYLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29ClN6O3S/c1-31-11-9-16(10-12-31)17-7-8-21(22(13-17)34-2)29-24-26-15-19(25)23(30-24)28-20-6-4-3-5-18(20)14-27-35(32)33/h3-8,13,15-16,27H,9-12,14H2,1-2H3,(H,32,33)(H2,26,28,29,30)/p-1.
What are the key properties of 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine?
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine has a molecular weight of 516.05 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 170310045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).