1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

C22H28FN7O2S — CID 143274324

IUPAC1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1cc(F)ccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCO)n1
InChIInChI=1S/C22H28FN7O2S/c1-4-24-21(32)26-11-14-9-15(23)5-6-16(14)17-10-18(30-20(29-17)25-7-8-31)19-12-27-22(33-19)28-13(2)3/h5-6,9-10,12-13,31H,4,7-8,11H2,1-3H3,(H,27,28)(H2,24,26,32)(H,25,29,30)
InChIKeyPUHOBHXLQRGIQR-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.45
Rot. Bonds10

About 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 143274324) has the molecular formula C22H28FN7O2S and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID143274324
Molecular FormulaC22H28FN7O2S
Molecular Weight473.58 g/mol
Exact Mass473.20
IUPAC Name1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1cc(F)ccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCO)n1
InChIInChI=1S/C22H28FN7O2S/c1-4-24-21(32)26-11-14-9-15(23)5-6-16(14)17-10-18(30-20(29-17)25-7-8-31)19-12-27-22(33-19)28-13(2)3/h5-6,9-10,12-13,31H,4,7-8,11H2,1-3H3,(H,27,28)(H2,24,26,32)(H,25,29,30)
InChIKeyPUHOBHXLQRGIQR-UHFFFAOYSA-N
XLogP3.45
TPSA124.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 143274324) is 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is CCNC(=O)NCc1cc(F)ccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCO)n1.
What is the InChIKey of 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is PUHOBHXLQRGIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O2S/c1-4-24-21(32)26-11-14-9-15(23)5-6-16(14)17-10-18(30-20(29-17)25-7-8-31)19-12-27-22(33-19)28-13(2)3/h5-6,9-10,12-13,31H,4,7-8,11H2,1-3H3,(H,27,28)(H2,24,26,32)(H,25,29,30).
What are the key properties of 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 473.58 g/mol, XLogP of 3.45, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 143274324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).