5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine

C27H35ClN8O3S — CID 170310176

IUPAC5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
SMILESCOc1cc(N2CCN(C3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1
InChIInChI=1S/C27H35ClN8O3S/c1-39-25-16-21(36-14-12-35(13-15-36)20-8-10-29-11-9-20)6-7-24(25)33-27-30-18-22(28)26(34-27)32-23-5-3-2-4-19(23)17-31-40(37)38/h2-7,16,18,20,29,31H,8-15,17H2,1H3,(H,37,38)(H2,30,32,33,34)
InChIKeySNFNGBKCNYKIPB-UHFFFAOYSA-N
MW587.15 g/mol
LogP3.73
Rot. Bonds10

About 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine

5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine (PubChem CID 170310176) has the molecular formula C27H35ClN8O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
PubChem CID170310176
Molecular FormulaC27H35ClN8O3S
Molecular Weight587.15 g/mol
Exact Mass586.22
IUPAC Name5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
SMILESCOc1cc(N2CCN(C3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1
InChIInChI=1S/C27H35ClN8O3S/c1-39-25-16-21(36-14-12-35(13-15-36)20-8-10-29-11-9-20)6-7-24(25)33-27-30-18-22(28)26(34-27)32-23-5-3-2-4-19(23)17-31-40(37)38/h2-7,16,18,20,29,31H,8-15,17H2,1H3,(H,37,38)(H2,30,32,33,34)
InChIKeySNFNGBKCNYKIPB-UHFFFAOYSA-N
XLogP3.73
TPSA126.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
[2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium
CID 155753904
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine (CID 170310176) is 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine is COc1cc(N2CCN(C3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1.
What is the InChIKey of 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
The InChIKey is SNFNGBKCNYKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O3S/c1-39-25-16-21(36-14-12-35(13-15-36)20-8-10-29-11-9-20)6-7-24(25)33-27-30-18-22(28)26(34-27)32-23-5-3-2-4-19(23)17-31-40(37)38/h2-7,16,18,20,29,31H,8-15,17H2,1H3,(H,37,38)(H2,30,32,33,34).
What are the key properties of 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine has a molecular weight of 587.15 g/mol, XLogP of 3.73, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 170310176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).