tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate

C29H37F4N5O4 — CID 118869348

IUPACtert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1
InChIInChI=1S/C29H37F4N5O4/c1-27(2,3)42-23(40)15-34-22(39)14-28(10-12-41-13-11-28)17-35-25-24(30)26(37-18-36-25)38(21-8-9-21)16-19-4-6-20(7-5-19)29(31,32)33/h4-7,18,21H,8-17H2,1-3H3,(H,34,39)(H,35,36,37)
InChIKeyATVMZUMNPCXJSD-UHFFFAOYSA-N
MW595.64 g/mol
LogP4.86
Rot. Bonds11

About tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate

tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate (PubChem CID 118869348) has the molecular formula C29H37F4N5O4 and a molecular weight of 595.64 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate
PubChem CID118869348
Molecular FormulaC29H37F4N5O4
Molecular Weight595.64 g/mol
Exact Mass595.28
IUPAC Nametert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1
InChIInChI=1S/C29H37F4N5O4/c1-27(2,3)42-23(40)15-34-22(39)14-28(10-12-41-13-11-28)17-35-25-24(30)26(37-18-36-25)38(21-8-9-21)16-19-4-6-20(7-5-19)29(31,32)33/h4-7,18,21H,8-17H2,1-3H3,(H,34,39)(H,35,36,37)
InChIKeyATVMZUMNPCXJSD-UHFFFAOYSA-N
XLogP4.86
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate (CID 118869348) is tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.
What is the InChIKey of tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate?
The InChIKey is ATVMZUMNPCXJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F4N5O4/c1-27(2,3)42-23(40)15-34-22(39)14-28(10-12-41-13-11-28)17-35-25-24(30)26(37-18-36-25)38(21-8-9-21)16-19-4-6-20(7-5-19)29(31,32)33/h4-7,18,21H,8-17H2,1-3H3,(H,34,39)(H,35,36,37).
What are the key properties of tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate?
tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate has a molecular weight of 595.64 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetate is sourced from PubChem (CID 118869348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).