tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26F3N5O2 — CID 118906047

IUPACtert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
InChIInChI=1S/C22H26F3N5O2/c1-21(2,3)32-20(31)30-9-8-13-10-16(5-4-14(13)12-30)28-19-26-11-17(22(23,24)25)18(29-19)27-15-6-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyLUXCKTZLNFKBEP-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118906047) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118906047
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Nametert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
InChIInChI=1S/C22H26F3N5O2/c1-21(2,3)32-20(31)30-9-8-13-10-16(5-4-14(13)12-30)28-19-26-11-17(22(23,24)25)18(29-19)27-15-6-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyLUXCKTZLNFKBEP-UHFFFAOYSA-N
XLogP5.11
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118906047) is tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1.
What is the InChIKey of tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LUXCKTZLNFKBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-21(2,3)32-20(31)30-9-8-13-10-16(5-4-14(13)12-30)28-19-26-11-17(22(23,24)25)18(29-19)27-15-6-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118906047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).