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

C27H34ClN7O4S — CID 155534552

IUPAC1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one
SMILESCOc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-18(2)40(37,38)24-9-7-6-8-22(24)30-25-20(28)17-29-26(32-25)31-21-11-10-19(16-23(21)39-5)35-15-14-34(27(35)36)13-12-33(3)4/h6-11,16-18H,12-15H2,1-5H3,(H2,29,30,31,32)
InChIKeySSPYHBZSDDTSFN-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.61
Rot. Bonds11

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

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one (PubChem CID 155534552) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one
PubChem CID155534552
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one
SMILESCOc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-18(2)40(37,38)24-9-7-6-8-22(24)30-25-20(28)17-29-26(32-25)31-21-11-10-19(16-23(21)39-5)35-15-14-34(27(35)36)13-12-33(3)4/h6-11,16-18H,12-15H2,1-5H3,(H2,29,30,31,32)
InChIKeySSPYHBZSDDTSFN-UHFFFAOYSA-N
XLogP4.61
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 16038120
CID 16038120
CID 142497307
CID 142497307
CID 134612705
CID 134612705
CID 68156947
CID 68156947
CID 68165327
CID 68165327
CID 68165328
CID 68165328
CID 129281592
CID 129281592
CID 129281614
CID 129281614
CID 129281620
CID 129281620
CID 129281623
CID 129281623
CID 129281909
CID 129281909
CID 129281955
CID 129281955

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-(dimethylamino)ethyl]imidazolidin-2-one?
The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one (CID 155534552) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one is COc1cc(N2CCN(CCN(C)C)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-(dimethylamino)ethyl]imidazolidin-2-one?
The InChIKey is SSPYHBZSDDTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-18(2)40(37,38)24-9-7-6-8-22(24)30-25-20(28)17-29-26(32-25)31-21-11-10-19(16-23(21)39-5)35-15-14-34(27(35)36)13-12-33(3)4/h6-11,16-18H,12-15H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one?
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(dimethylamino)ethyl]imidazolidin-2-one has a molecular weight of 588.13 g/mol, XLogP of 4.61, 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-(dimethylamino)ethyl]imidazolidin-2-one is sourced from PubChem (CID 155534552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).