tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate

C36H35FN4O4 — CID 70159201

IUPACtert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate
SMILESCOc1ccc(CNc2cccc(-c3ccc(Oc4nccc(C(CC(=O)OC(C)(C)C)c5ccc(F)cc5)n4)cc3)n2)cc1
InChIInChI=1S/C36H35FN4O4/c1-36(2,3)45-34(42)22-30(25-10-14-27(37)15-11-25)32-20-21-38-35(41-32)44-29-18-12-26(13-19-29)31-6-5-7-33(40-31)39-23-24-8-16-28(43-4)17-9-24/h5-21,30H,22-23H2,1-4H3,(H,39,40)
InChIKeyHAXBUXRCMWAFHU-UHFFFAOYSA-N
MW606.70 g/mol
LogP7.95
Rot. Bonds11

About tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate

tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate (PubChem CID 70159201) has the molecular formula C36H35FN4O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate
PubChem CID70159201
Molecular FormulaC36H35FN4O4
Molecular Weight606.70 g/mol
Exact Mass606.26
IUPAC Nametert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate
SMILESCOc1ccc(CNc2cccc(-c3ccc(Oc4nccc(C(CC(=O)OC(C)(C)C)c5ccc(F)cc5)n4)cc3)n2)cc1
InChIInChI=1S/C36H35FN4O4/c1-36(2,3)45-34(42)22-30(25-10-14-27(37)15-11-25)32-20-21-38-35(41-32)44-29-18-12-26(13-19-29)31-6-5-7-33(40-31)39-23-24-8-16-28(43-4)17-9-24/h5-21,30H,22-23H2,1-4H3,(H,39,40)
InChIKeyHAXBUXRCMWAFHU-UHFFFAOYSA-N
XLogP7.95
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate (CID 70159201) is tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate is COc1ccc(CNc2cccc(-c3ccc(Oc4nccc(C(CC(=O)OC(C)(C)C)c5ccc(F)cc5)n4)cc3)n2)cc1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate?
The InChIKey is HAXBUXRCMWAFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O4/c1-36(2,3)45-34(42)22-30(25-10-14-27(37)15-11-25)32-20-21-38-35(41-32)44-29-18-12-26(13-19-29)31-6-5-7-33(40-31)39-23-24-8-16-28(43-4)17-9-24/h5-21,30H,22-23H2,1-4H3,(H,39,40).
What are the key properties of tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate?
tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate has a molecular weight of 606.70 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate is sourced from PubChem (CID 70159201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).