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

C23H30FN7O2S — CID 58688556

IUPAC1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](C)CO)n1
InChIInChI=1S/C23H30FN7O2S/c1-5-25-22(33)26-10-15-8-16(24)6-7-17(15)18-9-19(31-21(30-18)29-14(4)12-32)20-11-27-23(34-20)28-13(2)3/h6-9,11,13-14,32H,5,10,12H2,1-4H3,(H,27,28)(H2,25,26,33)(H,29,30,31)/t14-/m0/s1
InChIKeyWTOCSTLZGBCDKF-AWEZNQCLSA-N
MW487.61 g/mol
LogP3.84
Rot. Bonds10

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

1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 58688556) has the molecular formula C23H30FN7O2S and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID58688556
Molecular FormulaC23H30FN7O2S
Molecular Weight487.61 g/mol
Exact Mass487.22
IUPAC Name1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](C)CO)n1
InChIInChI=1S/C23H30FN7O2S/c1-5-25-22(33)26-10-15-8-16(24)6-7-17(15)18-9-19(31-21(30-18)29-14(4)12-32)20-11-27-23(34-20)28-13(2)3/h6-9,11,13-14,32H,5,10,12H2,1-4H3,(H,27,28)(H2,25,26,33)(H,29,30,31)/t14-/m0/s1
InChIKeyWTOCSTLZGBCDKF-AWEZNQCLSA-N
XLogP3.84
TPSA124.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 58688556) is 1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](C)CO)n1.
What is the InChIKey of 1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is WTOCSTLZGBCDKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30FN7O2S/c1-5-25-22(33)26-10-15-8-16(24)6-7-17(15)18-9-19(31-21(30-18)29-14(4)12-32)20-11-27-23(34-20)28-13(2)3/h6-9,11,13-14,32H,5,10,12H2,1-4H3,(H,27,28)(H2,25,26,33)(H,29,30,31)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 487.61 g/mol, XLogP of 3.84, 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-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 58688556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).