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

C24H25F2N5S — CID 166121036

IUPACN-[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
SMILESCC(C)N1CCSc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21
InChIInChI=1S/C24H25F2N5S/c1-14(2)31-7-8-32-23-19(25)10-16(11-21(23)31)22-20(26)13-28-24(30-22)29-18-4-3-15-5-6-27-12-17(15)9-18/h3-4,9-11,13-14,27H,5-8,12H2,1-2H3,(H,28,29,30)
InChIKeyQCYDZEMWOBJYMF-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.13
Rot. Bonds4

About 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

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 (PubChem CID 166121036) has the molecular formula C24H25F2N5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166121036
Molecular FormulaC24H25F2N5S
Molecular Weight453.56 g/mol
Exact Mass453.18
IUPAC NameN-[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
SMILESCC(C)N1CCSc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21
InChIInChI=1S/C24H25F2N5S/c1-14(2)31-7-8-32-23-19(25)10-16(11-21(23)31)22-20(26)13-28-24(30-22)29-18-4-3-15-5-6-27-12-17(15)9-18/h3-4,9-11,13-14,27H,5-8,12H2,1-2H3,(H,28,29,30)
InChIKeyQCYDZEMWOBJYMF-UHFFFAOYSA-N
XLogP5.13
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[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-[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
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
N-[5-fluoro-4-(8-fluoro-1,1-dioxo-4-propan-2-yl-2,3-dihydro-1λ6,4-benzothiazin-6-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine
CID 166121083
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-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 139390064
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
5-fluoro-7-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 166121117
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
2-cyclopropyl-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 139410455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCSc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21.
What is the InChIKey of 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?
The InChIKey is QCYDZEMWOBJYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5S/c1-14(2)31-7-8-32-23-19(25)10-16(11-21(23)31)22-20(26)13-28-24(30-22)29-18-4-3-15-5-6-27-12-17(15)9-18/h3-4,9-11,13-14,27H,5-8,12H2,1-2H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 453.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166121036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).