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

C25H25FN6O — CID 166120511

IUPAC4-(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
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C#N)cc21
InChIInChI=1S/C25H25FN6O/c1-15(2)32-7-8-33-24-21(26)10-17(11-22(24)32)23-19(12-27)14-29-25(31-23)30-20-4-3-16-5-6-28-13-18(16)9-20/h3-4,9-11,14-15,28H,5-8,13H2,1-2H3,(H,29,30,31)
InChIKeyQZARSRUUOCXFRH-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.15
Rot. Bonds4

About 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

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 (PubChem CID 166120511) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID166120511
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name4-(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
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C#N)cc21
InChIInChI=1S/C25H25FN6O/c1-15(2)32-7-8-33-24-21(26)10-17(11-22(24)32)23-19(12-27)14-29-25(31-23)30-20-4-3-16-5-6-28-13-18(16)9-20/h3-4,9-11,14-15,28H,5-8,13H2,1-2H3,(H,29,30,31)
InChIKeyQZARSRUUOCXFRH-UHFFFAOYSA-N
XLogP4.15
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile
CID 166120525
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
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
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
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
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 148512144
2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 139410180
3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile
CID 139409793
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
1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea
CID 139410457

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C#N)cc21.
What is the InChIKey of 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?
The InChIKey is QZARSRUUOCXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15(2)32-7-8-33-24-21(26)10-17(11-22(24)32)23-19(12-27)14-29-25(31-23)30-20-4-3-16-5-6-28-13-18(16)9-20/h3-4,9-11,14-15,28H,5-8,13H2,1-2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 444.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166120511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).