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

C28H37ClN8O3S — CID 170309893

IUPAC5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
SMILESCOc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1
InChIInChI=1S/C28H37ClN8O3S/c1-35-11-9-21(10-12-35)36-13-15-37(16-14-36)22-7-8-25(26(17-22)40-2)33-28-30-19-23(29)27(34-28)32-24-6-4-3-5-20(24)18-31-41(38)39/h3-8,17,19,21,31H,9-16,18H2,1-2H3,(H,38,39)(H2,30,32,33,34)
InChIKeyDPWHNAAEGKRBSE-UHFFFAOYSA-N
MW601.18 g/mol
LogP4.07
Rot. Bonds10

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

5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine (PubChem CID 170309893) has the molecular formula C28H37ClN8O3S and a molecular weight of 601.18 g/mol. Its IUPAC name is 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
PubChem CID170309893
Molecular FormulaC28H37ClN8O3S
Molecular Weight601.18 g/mol
Exact Mass600.24
IUPAC Name5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
SMILESCOc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1
InChIInChI=1S/C28H37ClN8O3S/c1-35-11-9-21(10-12-35)36-13-15-37(16-14-36)22-7-8-25(26(17-22)40-2)33-28-30-19-23(29)27(34-28)32-24-6-4-3-5-20(24)18-31-41(38)39/h3-8,17,19,21,31H,9-16,18H2,1-2H3,(H,38,39)(H2,30,32,33,34)
InChIKeyDPWHNAAEGKRBSE-UHFFFAOYSA-N
XLogP4.07
TPSA118.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.18
LogP ≤ 54.07
H-Bond Donors ≤ 54
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-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
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-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
[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-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
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
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine (CID 170309893) is 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine is COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1.
What is the InChIKey of 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
The InChIKey is DPWHNAAEGKRBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN8O3S/c1-35-11-9-21(10-12-35)36-13-15-37(16-14-36)22-7-8-25(26(17-22)40-2)33-28-30-19-23(29)27(34-28)32-24-6-4-3-5-20(24)18-31-41(38)39/h3-8,17,19,21,31H,9-16,18H2,1-2H3,(H,38,39)(H2,30,32,33,34).
What are the key properties of 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine has a molecular weight of 601.18 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 170309893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).