1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one

C26H31ClN6O5S — CID 155557759

IUPAC1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one
SMILESCOCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)C1=O
InChIInChI=1S/C26H31ClN6O5S/c1-17(2)39(35,36)23-8-6-5-7-21(23)29-24-19(27)16-28-25(31-24)30-20-10-9-18(15-22(20)38-4)33-12-11-32(26(33)34)13-14-37-3/h5-10,15-17H,11-14H2,1-4H3,(H2,28,29,30,31)
InChIKeySAAUHLXTQNDEMP-UHFFFAOYSA-N
MW575.09 g/mol
LogP4.70
Rot. Bonds11

About 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one (PubChem CID 155557759) has the molecular formula C26H31ClN6O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one
PubChem CID155557759
Molecular FormulaC26H31ClN6O5S
Molecular Weight575.09 g/mol
Exact Mass574.18
IUPAC Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one
SMILESCOCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)C1=O
InChIInChI=1S/C26H31ClN6O5S/c1-17(2)39(35,36)23-8-6-5-7-21(23)29-24-19(27)16-28-25(31-24)30-20-10-9-18(15-22(20)38-4)33-12-11-32(26(33)34)13-14-37-3/h5-10,15-17H,11-14H2,1-4H3,(H2,28,29,30,31)
InChIKeySAAUHLXTQNDEMP-UHFFFAOYSA-N
XLogP4.70
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.09
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one?
The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one (CID 155557759) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one.
What is the SMILES notation for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one is COCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)C1=O.
What is the InChIKey of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one?
The InChIKey is SAAUHLXTQNDEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O5S/c1-17(2)39(35,36)23-8-6-5-7-21(23)29-24-19(27)16-28-25(31-24)30-20-10-9-18(15-22(20)38-4)33-12-11-32(26(33)34)13-14-37-3/h5-10,15-17H,11-14H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one?
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one has a molecular weight of 575.09 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-methoxyethyl)imidazolidin-2-one is sourced from PubChem (CID 155557759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).