N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide

C22H23ClFN5O3 — CID 138569268

IUPACN-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H](C)CO)c3)ncc2F)c1
InChIInChI=1S/C22H23ClFN5O3/c1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-17(23)19(10-16)32-13(2)12-30/h4-11,13,30H,3,12H2,1-2H3,(H,26,31)(H2,25,27,28,29)/t13-/m0/s1
InChIKeyCHCWEKCCCPAOIQ-ZDUSSCGKSA-N
MW459.91 g/mol
LogP4.86
Rot. Bonds9

About N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide

N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 138569268) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID138569268
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC NameN-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H](C)CO)c3)ncc2F)c1
InChIInChI=1S/C22H23ClFN5O3/c1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-17(23)19(10-16)32-13(2)12-30/h4-11,13,30H,3,12H2,1-2H3,(H,26,31)(H2,25,27,28,29)/t13-/m0/s1
InChIKeyCHCWEKCCCPAOIQ-ZDUSSCGKSA-N
XLogP4.86
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide (CID 138569268) is N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H](C)CO)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is CHCWEKCCCPAOIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-17(23)19(10-16)32-13(2)12-30/h4-11,13,30H,3,12H2,1-2H3,(H,26,31)(H2,25,27,28,29)/t13-/m0/s1.
What are the key properties of N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide?
N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 459.91 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-[(2S)-1-hydroxypropan-2-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 138569268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).