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

C31H38ClN7O5S — CID 155554625

IUPAC1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one
SMILESCOc1cc(N2CCN(CC(=O)N3CCC(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H38ClN7O5S/c1-20(2)45(42,43)27-8-6-5-7-25(27)34-29-23(32)18-33-30(36-29)35-24-10-9-22(17-26(24)44-4)39-16-15-38(31(39)41)19-28(40)37-13-11-21(3)12-14-37/h5-10,17-18,20-21H,11-16,19H2,1-4H3,(H2,33,34,35,36)
InChIKeyIHFLRIQBCSEPTQ-UHFFFAOYSA-N
MW656.21 g/mol
LogP5.31
Rot. Bonds10

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

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one (PubChem CID 155554625) has the molecular formula C31H38ClN7O5S and a molecular weight of 656.21 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one
PubChem CID155554625
Molecular FormulaC31H38ClN7O5S
Molecular Weight656.21 g/mol
Exact Mass655.23
IUPAC Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one
SMILESCOc1cc(N2CCN(CC(=O)N3CCC(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H38ClN7O5S/c1-20(2)45(42,43)27-8-6-5-7-25(27)34-29-23(32)18-33-30(36-29)35-24-10-9-22(17-26(24)44-4)39-16-15-38(31(39)41)19-28(40)37-13-11-21(3)12-14-37/h5-10,17-18,20-21H,11-16,19H2,1-4H3,(H2,33,34,35,36)
InChIKeyIHFLRIQBCSEPTQ-UHFFFAOYSA-N
XLogP5.31
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.21
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one with MolForge

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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-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one?
The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one (CID 155554625) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]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-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one is COc1cc(N2CCN(CC(=O)N3CCC(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one?
The InChIKey is IHFLRIQBCSEPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O5S/c1-20(2)45(42,43)27-8-6-5-7-25(27)34-29-23(32)18-33-30(36-29)35-24-10-9-22(17-26(24)44-4)39-16-15-38(31(39)41)19-28(40)37-13-11-21(3)12-14-37/h5-10,17-18,20-21H,11-16,19H2,1-4H3,(H2,33,34,35,36).
What are the key properties of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one?
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one has a molecular weight of 656.21 g/mol, XLogP of 5.31, 10 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-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one is sourced from PubChem (CID 155554625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).