5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

C27H34ClN5O2S — CID 58235832

IUPAC5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
SMILESCCc1cc(N2CCN(C)CC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN5O2S/c1-5-20-16-22(33-14-12-32(4)13-15-33)11-10-21(20)17-26-29-18-23(28)27(31-26)30-24-8-6-7-9-25(24)36(34,35)19(2)3/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H,29,30,31)
InChIKeyLXQCYKMUNZAQOJ-UHFFFAOYSA-N
MW528.12 g/mol
LogP4.96
Rot. Bonds8

About 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 58235832) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
PubChem CID58235832
Molecular FormulaC27H34ClN5O2S
Molecular Weight528.12 g/mol
Exact Mass527.21
IUPAC Name5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
SMILESCCc1cc(N2CCN(C)CC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN5O2S/c1-5-20-16-22(33-14-12-32(4)13-15-33)11-10-21(20)17-26-29-18-23(28)27(31-26)30-24-8-6-7-9-25(24)36(34,35)19(2)3/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H,29,30,31)
InChIKeyLXQCYKMUNZAQOJ-UHFFFAOYSA-N
XLogP4.96
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.12
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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[1-[[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
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CID 168287363
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CID 56946626

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (CID 58235832) is 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is CCc1cc(N2CCN(C)CC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is LXQCYKMUNZAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-5-20-16-22(33-14-12-32(4)13-15-33)11-10-21(20)17-26-29-18-23(28)27(31-26)30-24-8-6-7-9-25(24)36(34,35)19(2)3/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H,29,30,31).
What are the key properties of 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 528.12 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 58235832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).