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

C27H30FN5O — CID 139409751

IUPACN-[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
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C3CC3)cc21
InChIInChI=1S/C27H30FN5O/c1-16(2)33-9-10-34-26-23(28)12-20(13-24(26)33)25-22(17-3-4-17)15-30-27(32-25)31-21-6-5-19-14-29-8-7-18(19)11-21/h5-6,11-13,15-17,29H,3-4,7-10,14H2,1-2H3,(H,30,31,32)
InChIKeyKJFMMQGQOGIRCH-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.16
Rot. Bonds5

About 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

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 (PubChem CID 139409751) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139409751
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC NameN-[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
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C3CC3)cc21
InChIInChI=1S/C27H30FN5O/c1-16(2)33-9-10-34-26-23(28)12-20(13-24(26)33)25-22(17-3-4-17)15-30-27(32-25)31-21-6-5-19-14-29-8-7-18(19)11-21/h5-6,11-13,15-17,29H,3-4,7-10,14H2,1-2H3,(H,30,31,32)
InChIKeyKJFMMQGQOGIRCH-UHFFFAOYSA-N
XLogP5.16
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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-[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
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
N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethoxy)pyrimidin-2-amine
CID 139409960
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C3CC3)cc21.
What is the InChIKey of 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?
The InChIKey is KJFMMQGQOGIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-16(2)33-9-10-34-26-23(28)12-20(13-24(26)33)25-22(17-3-4-17)15-30-27(32-25)31-21-6-5-19-14-29-8-7-18(19)11-21/h5-6,11-13,15-17,29H,3-4,7-10,14H2,1-2H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 459.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139409751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).