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

C25H28FN5O2 — CID 139410088

IUPACN-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCOc1cc(-c2nc(Nc3ccc4c(c3)CCNC4)ncc2F)cc2c1OCCN2C(C)C
InChIInChI=1S/C25H28FN5O2/c1-15(2)31-8-9-33-24-21(31)11-18(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-17-13-27-7-6-16(17)10-19/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30)
InChIKeyVTGWENFUQNXGQT-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.29
Rot. Bonds5

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

N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 139410088) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-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-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID139410088
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCOc1cc(-c2nc(Nc3ccc4c(c3)CCNC4)ncc2F)cc2c1OCCN2C(C)C
InChIInChI=1S/C25H28FN5O2/c1-15(2)31-8-9-33-24-21(31)11-18(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-17-13-27-7-6-16(17)10-19/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30)
InChIKeyVTGWENFUQNXGQT-UHFFFAOYSA-N
XLogP4.29
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-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-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 139410088) is N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-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-(8-methoxy-4-propan-2-yl-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-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is COc1cc(-c2nc(Nc3ccc4c(c3)CCNC4)ncc2F)cc2c1OCCN2C(C)C.
What is the InChIKey of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is VTGWENFUQNXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-15(2)31-8-9-33-24-21(31)11-18(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-17-13-27-7-6-16(17)10-19/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 449.53 g/mol, XLogP of 4.29, 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-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 139410088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).