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

C25H26FN5O2 — CID 139410014

IUPAC6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1cc(-c2nc(Nc3ccc4c(c3)CCNC4)ncc2F)cc2c1OCC(=O)N2C(C)C
InChIInChI=1S/C25H26FN5O2/c1-14(2)31-21-10-18(8-15(3)24(21)33-13-22(31)32)23-20(26)12-28-25(30-23)29-19-5-4-17-11-27-7-6-16(17)9-19/h4-5,8-10,12,14,27H,6-7,11,13H2,1-3H3,(H,28,29,30)
InChIKeySCUSUPRYOUFMPG-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.11
Rot. Bonds4

About 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

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 (PubChem CID 139410014) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID139410014
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1cc(-c2nc(Nc3ccc4c(c3)CCNC4)ncc2F)cc2c1OCC(=O)N2C(C)C
InChIInChI=1S/C25H26FN5O2/c1-14(2)31-21-10-18(8-15(3)24(21)33-13-22(31)32)23-20(26)12-28-25(30-23)29-19-5-4-17-11-27-7-6-16(17)9-19/h4-5,8-10,12,14,27H,6-7,11,13H2,1-3H3,(H,28,29,30)
InChIKeySCUSUPRYOUFMPG-UHFFFAOYSA-N
XLogP4.11
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

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
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
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
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
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-[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-[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
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-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nc(Nc3ccc4c(c3)CCNC4)ncc2F)cc2c1OCC(=O)N2C(C)C.
What is the InChIKey of 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?
The InChIKey is SCUSUPRYOUFMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-14(2)31-21-10-18(8-15(3)24(21)33-13-22(31)32)23-20(26)12-28-25(30-23)29-19-5-4-17-11-27-7-6-16(17)9-19/h4-5,8-10,12,14,27H,6-7,11,13H2,1-3H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 447.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139410014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).