8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one

C24H23F2N5O2 — CID 139410007

IUPAC8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21
InChIInChI=1S/C24H23F2N5O2/c1-13(2)31-20-9-15(8-18(25)23(20)33-12-21(31)32)22-19(26)11-28-24(30-22)29-17-4-3-14-5-6-27-10-16(14)7-17/h3-4,7-9,11,13,27H,5-6,10,12H2,1-2H3,(H,28,29,30)
InChIKeyZZNJVJOOLQPABG-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.94
Rot. Bonds4

About 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one

8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139410007) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID139410007
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21
InChIInChI=1S/C24H23F2N5O2/c1-13(2)31-20-9-15(8-18(25)23(20)33-12-21(31)32)22-19(26)11-28-24(30-22)29-17-4-3-14-5-6-27-10-16(14)7-17/h3-4,7-9,11,13,27H,5-6,10,12H2,1-2H3,(H,28,29,30)
InChIKeyZZNJVJOOLQPABG-UHFFFAOYSA-N
XLogP3.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410014
8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one
CID 139409794
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139390032
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzothiazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 166121036
N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139410003
4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carbonitrile
CID 166120511
N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 163440727
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione
CID 166120816
N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409751
N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethoxy)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409664
5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 163417187
6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139409678

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139410007) is 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is ZZNJVJOOLQPABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-13(2)31-20-9-15(8-18(25)23(20)33-12-21(31)32)22-19(26)11-28-24(30-22)29-17-4-3-14-5-6-27-10-16(14)7-17/h3-4,7-9,11,13,27H,5-6,10,12H2,1-2H3,(H,28,29,30).
What are the key properties of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one?
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 451.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139410007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).