N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide

C26H27F3N8O3 — CID 66590725

IUPACN'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide
SMILESCOC/C(N)=N\[C@@H](C)CNc1nccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2-c2cnc(N)c(OC)c2)n1
InChIInChI=1S/C26H27F3N8O3/c1-14(35-20(30)13-38-2)11-34-25-32-9-8-18(36-25)22-21(16-10-19(39-3)23(31)33-12-16)37-24(40-22)15-4-6-17(7-5-15)26(27,28)29/h4-10,12,14H,11,13H2,1-3H3,(H2,30,35)(H2,31,33)(H,32,34,36)/t14-/m0/s1
InChIKeyITTIPBDNCBJDOR-AWEZNQCLSA-N
MW556.55 g/mol
LogP4.27
Rot. Bonds10

About N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide

N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide (PubChem CID 66590725) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide.

Molecular Properties

Compound NameN'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide
PubChem CID66590725
Molecular FormulaC26H27F3N8O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC NameN'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide
SMILESCOC/C(N)=N\[C@@H](C)CNc1nccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2-c2cnc(N)c(OC)c2)n1
InChIInChI=1S/C26H27F3N8O3/c1-14(35-20(30)13-38-2)11-34-25-32-9-8-18(36-25)22-21(16-10-19(39-3)23(31)33-12-16)37-24(40-22)15-4-6-17(7-5-15)26(27,28)29/h4-10,12,14H,11,13H2,1-3H3,(H2,30,35)(H2,31,33)(H,32,34,36)/t14-/m0/s1
InChIKeyITTIPBDNCBJDOR-AWEZNQCLSA-N
XLogP4.27
TPSA159.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide?
The IUPAC name of N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide (CID 66590725) is N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide.
What is the SMILES notation for N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide?
The canonical SMILES for N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide is COC/C(N)=N\[C@@H](C)CNc1nccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2-c2cnc(N)c(OC)c2)n1.
What is the InChIKey of N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide?
The InChIKey is ITTIPBDNCBJDOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-14(35-20(30)13-38-2)11-34-25-32-9-8-18(36-25)22-21(16-10-19(39-3)23(31)33-12-16)37-24(40-22)15-4-6-17(7-5-15)26(27,28)29/h4-10,12,14H,11,13H2,1-3H3,(H2,30,35)(H2,31,33)(H,32,34,36)/t14-/m0/s1.
What are the key properties of N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide?
N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide has a molecular weight of 556.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyethanimidamide is sourced from PubChem (CID 66590725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).