5-[4-[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

C27H23FN6OS — CID 57389259

IUPAC5-[4-[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
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc5nc(N)sc5n4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C27H23FN6OS/c1-16-21(12-17-2-5-20(28)6-3-17)25(31-15-30-16)34-10-11-35-24-9-4-18(13-19(24)14-34)22-7-8-23-26(32-22)36-27(29)33-23/h2-9,13,15H,10-12,14H2,1H3,(H2,29,33)
InChIKeyKWAXKSUJGVNMCB-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.17
Rot. Bonds4

About 5-[4-[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

5-[4-[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 57389259) has the molecular formula C27H23FN6OS and a molecular weight of 498.59 g/mol. Its IUPAC name is 5-[4-[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 Name5-[4-[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 CID57389259
Molecular FormulaC27H23FN6OS
Molecular Weight498.59 g/mol
Exact Mass498.16
IUPAC Name5-[4-[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
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc5nc(N)sc5n4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C27H23FN6OS/c1-16-21(12-17-2-5-20(28)6-3-17)25(31-15-30-16)34-10-11-35-24-9-4-18(13-19(24)14-34)22-7-8-23-26(32-22)36-27(29)33-23/h2-9,13,15H,10-12,14H2,1H3,(H2,29,33)
InChIKeyKWAXKSUJGVNMCB-UHFFFAOYSA-N
XLogP5.17
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[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 5-[4-[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 5-[4-[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 57389259) is 5-[4-[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 5-[4-[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 5-[4-[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 Cc1ncnc(N2CCOc3ccc(-c4ccc5nc(N)sc5n4)cc3C2)c1Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-[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 KWAXKSUJGVNMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6OS/c1-16-21(12-17-2-5-20(28)6-3-17)25(31-15-30-16)34-10-11-35-24-9-4-18(13-19(24)14-34)22-7-8-23-26(32-22)36-27(29)33-23/h2-9,13,15H,10-12,14H2,1H3,(H2,29,33).
What are the key properties of 5-[4-[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?
5-[4-[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 498.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[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 57389259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).