N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C25H25F4N5O2 — CID 139409759

IUPACN-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21
InChIInChI=1S/C25H25F4N5O2/c1-14(2)34-7-8-35-23-20(34)10-17(11-21(23)36-25(27,28)29)22-19(26)13-31-24(33-22)32-18-4-3-16-12-30-6-5-15(16)9-18/h3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,31,32,33)
InChIKeyRZWPYQKOZRVSIK-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.18
Rot. Bonds5

About N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 139409759) has the molecular formula C25H25F4N5O2 and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID139409759
Molecular FormulaC25H25F4N5O2
Molecular Weight503.50 g/mol
Exact Mass503.19
IUPAC NameN-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21
InChIInChI=1S/C25H25F4N5O2/c1-14(2)34-7-8-35-23-20(34)10-17(11-21(23)36-25(27,28)29)22-19(26)13-31-24(33-22)32-18-4-3-16-12-30-6-5-15(16)9-18/h3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,31,32,33)
InChIKeyRZWPYQKOZRVSIK-UHFFFAOYSA-N
XLogP5.18
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 139409759) is N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21.
What is the InChIKey of N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is RZWPYQKOZRVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-14(2)34-7-8-35-23-20(34)10-17(11-21(23)36-25(27,28)29)22-19(26)13-31-24(33-22)32-18-4-3-16-12-30-6-5-15(16)9-18/h3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,31,32,33).
What are the key properties of N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 503.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 139409759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).