1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one

C27H27N7O4S2 — CID 90326660

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
SMILESCS(=O)(=O)c1ccc(N2CCN(c3cccc(-c4sc(N5CCOCC5)nc4-c4ccnc(N)n4)c3)C2=O)cc1
InChIInChI=1S/C27H27N7O4S2/c1-40(36,37)21-7-5-19(6-8-21)33-11-12-34(27(33)35)20-4-2-3-18(17-20)24-23(22-9-10-29-25(28)30-22)31-26(39-24)32-13-15-38-16-14-32/h2-10,17H,11-16H2,1H3,(H2,28,29,30)
InChIKeyRRXLTLFAEWPXGT-UHFFFAOYSA-N
MW577.69 g/mol
LogP3.54
Rot. Bonds6

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one

1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one (PubChem CID 90326660) has the molecular formula C27H27N7O4S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
PubChem CID90326660
Molecular FormulaC27H27N7O4S2
Molecular Weight577.69 g/mol
Exact Mass577.16
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
SMILESCS(=O)(=O)c1ccc(N2CCN(c3cccc(-c4sc(N5CCOCC5)nc4-c4ccnc(N)n4)c3)C2=O)cc1
InChIInChI=1S/C27H27N7O4S2/c1-40(36,37)21-7-5-19(6-8-21)33-11-12-34(27(33)35)20-4-2-3-18(17-20)24-23(22-9-10-29-25(28)30-22)31-26(39-24)32-13-15-38-16-14-32/h2-10,17H,11-16H2,1H3,(H2,28,29,30)
InChIKeyRRXLTLFAEWPXGT-UHFFFAOYSA-N
XLogP3.54
TPSA134.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one (CID 90326660) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one is CS(=O)(=O)c1ccc(N2CCN(c3cccc(-c4sc(N5CCOCC5)nc4-c4ccnc(N)n4)c3)C2=O)cc1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
The InChIKey is RRXLTLFAEWPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S2/c1-40(36,37)21-7-5-19(6-8-21)33-11-12-34(27(33)35)20-4-2-3-18(17-20)24-23(22-9-10-29-25(28)30-22)31-26(39-24)32-13-15-38-16-14-32/h2-10,17H,11-16H2,1H3,(H2,28,29,30).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one has a molecular weight of 577.69 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one is sourced from PubChem (CID 90326660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).