6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C27H24FN7OS — CID 59586601

IUPAC6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1nc(N)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C27H24FN7OS/c1-15-21(10-16-2-5-20(28)6-3-16)24(34-26(29)32-15)35-8-9-36-23-7-4-17(11-19(23)14-35)18-12-22-25(31-13-18)37-27(30)33-22/h2-7,11-13H,8-10,14H2,1H3,(H2,30,33)(H2,29,32,34)
InChIKeyVJKDROJMSKKGGD-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.75
Rot. Bonds4

About 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 59586601) has the molecular formula C27H24FN7OS and a molecular weight of 513.60 g/mol. Its IUPAC name is 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID59586601
Molecular FormulaC27H24FN7OS
Molecular Weight513.60 g/mol
Exact Mass513.17
IUPAC Name6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1nc(N)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C27H24FN7OS/c1-15-21(10-16-2-5-20(28)6-3-16)24(34-26(29)32-15)35-8-9-36-23-7-4-17(11-19(23)14-35)18-12-22-25(31-13-18)37-27(30)33-22/h2-7,11-13H,8-10,14H2,1H3,(H2,30,33)(H2,29,32,34)
InChIKeyVJKDROJMSKKGGD-UHFFFAOYSA-N
XLogP4.75
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 59586601) is 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is Cc1nc(N)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1Cc1ccc(F)cc1.
What is the InChIKey of 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is VJKDROJMSKKGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7OS/c1-15-21(10-16-2-5-20(28)6-3-16)24(34-26(29)32-15)35-8-9-36-23-7-4-17(11-19(23)14-35)18-12-22-25(31-13-18)37-27(30)33-22/h2-7,11-13H,8-10,14H2,1H3,(H2,30,33)(H2,29,32,34).
What are the key properties of 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 513.60 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 59586601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).