(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide

C22H21F3N6O3 — CID 155201127

IUPAC(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@@H](C)C(N)=O)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O3/c1-12-3-4-15(9-17(12)22(23,24)25)31-21(33)30-14-5-7-16(8-6-14)34-19-10-18(27-11-28-19)29-13(2)20(26)32/h3-11,13H,1-2H3,(H2,26,32)(H,27,28,29)(H2,30,31,33)/t13-/m0/s1
InChIKeyRHAHOPNCQGRWSV-ZDUSSCGKSA-N
MW474.44 g/mol
LogP4.53
Rot. Bonds7

About (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide

(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide (PubChem CID 155201127) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
PubChem CID155201127
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@@H](C)C(N)=O)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O3/c1-12-3-4-15(9-17(12)22(23,24)25)31-21(33)30-14-5-7-16(8-6-14)34-19-10-18(27-11-28-19)29-13(2)20(26)32/h3-11,13H,1-2H3,(H2,26,32)(H,27,28,29)(H2,30,31,33)/t13-/m0/s1
InChIKeyRHAHOPNCQGRWSV-ZDUSSCGKSA-N
XLogP4.53
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide with MolForge

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Related Compounds

N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 152950107
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 155191222
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166
2-[(6-propan-2-yloxypyrimidin-4-yl)amino]propanamide
CID 66329750
1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 58659418
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11386518
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea;N-[6-[4-(phenylcarbamoylamino)phenoxy]pyrimidin-4-yl]acetamide
CID 158018338
1-(3-fluoro-4-methylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312314
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide (CID 155201127) is (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide is Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@@H](C)C(N)=O)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide?
The InChIKey is RHAHOPNCQGRWSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-12-3-4-15(9-17(12)22(23,24)25)31-21(33)30-14-5-7-16(8-6-14)34-19-10-18(27-11-28-19)29-13(2)20(26)32/h3-11,13H,1-2H3,(H2,26,32)(H,27,28,29)(H2,30,31,33)/t13-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide?
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide has a molecular weight of 474.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 155201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).